CID 4777953

76208-99-6

Structural Information

Molecular Formula

C₁₀H₁₁NO₃

SMILES

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

InChI

InChI=1S/C10H11NO3/c1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h3-6H,2H2,1H3,(H,11,12)(H,13,14)

InChIKey

YTGHXTTUKCSBJM-UHFFFAOYSA-N

Compound name

3-(propanoylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 193.0739 Da
Monoisotopic Mass: 1.8
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]+	194.08118	141.5
[M+Na]+	216.06312	151.8
[M+NH4]+	211.10772	148.1
[M+K]+	232.03706	147.4
[M-H]-	192.06662	142.1
[M+Na-2H]-	214.04857	146.5
[M]+	193.07335	142.8
[M]-	193.07445	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe