CID 730366

2-((3,5-dimethylanilino)carbonyl)benzoic acid

Structural Information

Molecular Formula

C₁₆H₁₅NO₃

SMILES

CC1=CC(=CC(=C1)NC(=O)C2=CC=CC=C2C(=O)O)C

InChI

InChI=1S/C16H15NO3/c1-10-7-11(2)9-12(8-10)17-15(18)13-5-3-4-6-14(13)16(19)20/h3-9H,1-2H3,(H,17,18)(H,19,20)

InChIKey

FHJIPYNBUZLPGS-UHFFFAOYSA-N

Compound name

2-[(3,5-dimethylphenyl)carbamoyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 269.1052 Da
Monoisotopic Mass: 3.0
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]+	270.112476	160.7
[M+Na]+	292.094418	167.7
[M-H]-	268.097924	166.6
[M+NH4]+	287.139023	176.1
[M+K]+	308.068358	164.2
[M+H-H2O]+	252.102460	153.3
[M+HCOO]-	314.103401	182.9
[M+CH3COO]-	328.119051	199.7
[M+Na-2H]-	290.079866	163.0
[M]+	269.10465142	160.6
[M]-	269.10574858	160.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.