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: 29
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	138.6
[M+Na]+	202.08386	145.0
[M-H]-	178.08736	141.1
[M+NH4]+	197.12846	157.7
[M+K]+	218.05780	143.3
[M+H-H2O]+	162.09190	132.9
[M+HCOO]-	224.09284	161.1
[M+CH3COO]-	238.10849	182.6
[M+Na-2H]-	200.06931	142.9
[M]+	179.09409	137.5
[M]-	179.09519	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe