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: 17
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]+	194.081176	140.5
[M+Na]+	216.063118	147.1
[M-H]-	192.066624	142.9
[M+NH4]+	211.107723	158.8
[M+K]+	232.037058	145.3
[M+H-H2O]+	176.071160	134.5
[M+HCOO]-	238.072101	163.3
[M+CH3COO]-	252.087751	183.2
[M+Na-2H]-	214.048566	144.7
[M]+	193.07335142	140.0
[M]-	193.07444858	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe