Metabolite 2-Amino-3-methylbenzoate

Name

2-Amino-3-methylbenzoate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

8RGX6SQE9N

CAS number

Not Available

Weight

Average: 151.1626
Monoisotopic: 151.063328537

Chemical Formula

C₈H₉NO₂

InChI Key

WNAJXPYVTFYEST-UHFFFAOYSA-N

InChI

InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

IUPAC Name

2-amino-3-methylbenzoic acid

SMILES

CC1=C(N)C(=CC=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0zgi-2900000000-850bf9aebbdb2215625a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-47e5a5fa2a8489dc41ec
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-e81a67d88753d9e695c7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-0f1cf8d85bc85ab21e3f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-4900000000-083c8f5c2e148b030e8c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0bt9-9700000000-d64e2d920dd19fc48e14
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-e2d6f066f5cd631ac509

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	132.0855896	predicted	DarkChem Lite v0.1.0
[M-H]-	132.2382896	predicted	DarkChem Lite v0.1.0
[M-H]-	126.94904	predicted	DeepCCS 1.0 (2019)
[M+H]+	132.7124896	predicted	DarkChem Lite v0.1.0
[M+H]+	132.9553896	predicted	DarkChem Lite v0.1.0
[M+H]+	130.77765	predicted	DeepCCS 1.0 (2019)
[M+Na]+	132.4317896	predicted	DarkChem Lite v0.1.0
[M+Na]+	132.3430896	predicted	DarkChem Lite v0.1.0
[M+Na]+	139.71562	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties