Metabolite 4-Hydroxy-2,6-dimethylaniline

Name

4-Hydroxy-2,6-dimethylaniline

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

1S8G005MHP

CAS number

Not Available

Weight

Average: 137.179
Monoisotopic: 137.084063979

Chemical Formula

C₈H₁₁NO

InChI Key

GCWYXRHXGLFVFE-UHFFFAOYSA-N

InChI

InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3

IUPAC Name

4-amino-3,5-dimethylphenol

SMILES

CC1=CC(O)=CC(C)=C1N

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-000i-0900000000-97bc1ee3bebd1e44a09c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dr-3900000000-0be2d1f610381f788db3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-9f72bc52108cbf418b41
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-6900000000-48c9fd5a7db6f7108b07
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-1900000000-ec72e2a1f7b6a2860b4a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kbf-9100000000-2a4f5f38949257e40a55
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-9500000000-e13482428b6c893b68a7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	129.7145769	predicted	DarkChem Lite v0.1.0
[M-H]-	129.9100769	predicted	DarkChem Lite v0.1.0
[M-H]-	130.51152	predicted	DeepCCS 1.0 (2019)
[M+H]+	130.6376769	predicted	DarkChem Lite v0.1.0
[M+H]+	130.9471769	predicted	DarkChem Lite v0.1.0
[M+H]+	133.1555	predicted	DeepCCS 1.0 (2019)
[M+Na]+	129.9774769	predicted	DarkChem Lite v0.1.0
[M+Na]+	142.11977	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties