CID 16228345

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

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CC(C)NC1=CC=CC(=C1)C(=O)O

InChI

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

InChIKey

WIOMEZXHQDYHJJ-UHFFFAOYSA-N

Compound name

3-(propan-2-ylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 179.09464 Da
Monoisotopic Mass: 2.2
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	139.1
[M+Na]+	202.08386	149.9
[M+NH4]+	197.12846	146.7
[M+K]+	218.05780	145.0
[M-H]-	178.08736	140.6
[M+Na-2H]-	200.06931	144.7
[M]+	179.09409	140.8
[M]-	179.09519	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe