CID 2136

61941-56-8

Structural Information

Molecular Formula

C₁₅H₁₃NO₃

SMILES

C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)O

InChI

InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)

InChIKey

SOYCMDCMZDHQFP-UHFFFAOYSA-N

Compound name

2-(2-amino-3-benzoylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 55
References: 7640
Patents: 255.08954 Da
Monoisotopic Mass: 2.6
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]+	256.09682	156.9
[M+Na]+	278.07876	163.4
[M-H]-	254.08226	162.1
[M+NH4]+	273.12336	172.2
[M+K]+	294.05270	159.7
[M+H-H2O]+	238.08680	149.5
[M+HCOO]-	300.08774	178.9
[M+CH3COO]-	314.10339	195.5
[M+Na-2H]-	276.06421	159.4
[M]+	255.08899	155.2
[M]-	255.09009	155.2

Literature stripe

literature stripe

Patent stripe

patents stripe