CID 2363688

187942-05-8

Structural Information

Molecular Formula

C₉H₇Cl₂NO₃

SMILES

C1=CC(=C(C=C1Cl)NC(=O)CCl)C(=O)O

InChI

InChI=1S/C9H7Cl2NO3/c10-4-8(13)12-7-3-5(11)1-2-6(7)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)

InChIKey

MQBUFMHSXZTGPL-UHFFFAOYSA-N

Compound name

4-chloro-2-[(2-chloroacetyl)amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 246.9803 Da
Monoisotopic Mass: 2.7
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]+	247.987576	145.9
[M+Na]+	269.969518	155.1
[M-H]-	245.973024	148.3
[M+NH4]+	265.014123	163.8
[M+K]+	285.943458	150.2
[M+H-H2O]+	229.977560	142.4
[M+HCOO]-	291.978501	159.7
[M+CH3COO]-	305.994151	189.9
[M+Na-2H]-	267.954966	149.1
[M]+	246.97975142	148.9
[M]-	246.98084858	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe