CID 1079025

Ctp inhibitor

Structural Information

Molecular Formula

C₁₃H₉ClN₂O₆S

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])NS(=O)(=O)C2=C(C=CC(=C2)C(=O)O)Cl

InChI

InChI=1S/C13H9ClN2O6S/c14-11-5-4-8(13(17)18)6-12(11)23(21,22)15-9-2-1-3-10(7-9)16(19)20/h1-7,15H,(H,17,18)

InChIKey

IIJQJWNGBILZCU-UHFFFAOYSA-N

Compound name

4-chloro-3-[(3-nitrophenyl)sulfamoyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 24
Patents: 355.987 Da
Monoisotopic Mass: 2.4
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]+	356.99428	170.1
[M+Na]+	378.97622	182.3
[M+NH4]+	374.02082	175.7
[M+K]+	394.95016	178.9
[M-H]-	354.97972	173.0
[M+Na-2H]-	376.96167	176.5
[M]+	355.98645	173.1
[M]-	355.98755	173.1

Literature stripe

literature stripe

Patent stripe

patents stripe