CID 761543

2-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoic acid

Structural Information

Molecular Formula

C₁₆H₁₄ClNO₅

SMILES

COC1=CC(=C(C=C1NC(=O)C2=CC=CC=C2C(=O)O)OC)Cl

InChI

InChI=1S/C16H14ClNO5/c1-22-13-8-12(14(23-2)7-11(13)17)18-15(19)9-5-3-4-6-10(9)16(20)21/h3-8H,1-2H3,(H,18,19)(H,20,21)

InChIKey

FPECEUKBQBMQAU-UHFFFAOYSA-N

Compound name

2-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 335.05606 Da
Monoisotopic Mass: 2.9
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]+	336.063336	171.4
[M+Na]+	358.045278	179.8
[M-H]-	334.048784	177.6
[M+NH4]+	353.089883	185.2
[M+K]+	374.019218	176.1
[M+H-H2O]+	318.053320	164.7
[M+HCOO]-	380.054261	189.6
[M+CH3COO]-	394.069911	209.1
[M+Na-2H]-	356.030726	173.0
[M]+	335.05551142	177.1
[M]-	335.05660858	177.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.