CID 282087

2-amino-3-(propan-2-yl)benzoic acid

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

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

InChI

InChI=1S/C10H13NO2/c1-6(2)7-4-3-5-8(9(7)11)10(12)13/h3-6H,11H2,1-2H3,(H,12,13)

InChIKey

VSDBREZLAHYQJY-UHFFFAOYSA-N

Compound name

2-amino-3-propan-2-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 179.09464 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	180.10192	139.0
[M+Na]+	202.08386	149.8
[M+NH4]+	197.12846	146.4
[M+K]+	218.05780	145.4
[M-H]-	178.08736	140.3
[M+Na-2H]-	200.06931	143.9
[M]+	179.09409	140.7
[M]-	179.09519	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe