CID 471809

Chembl170931

Structural Information

Molecular Formula
C17H16ClN3O5S
SMILES
CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2NC(=O)CCl
InChI
InChI=1S/C17H16ClN3O5S/c1-11(22)21-27(25,26)13-8-6-12(7-9-13)19-17(24)14-4-2-3-5-15(14)20-16(23)10-18/h2-9H,10H2,1H3,(H,19,24)(H,20,23)(H,21,22)
InChIKey
NECUMCRSEQGWDE-UHFFFAOYSA-N
Compound name
N-[4-(acetylsulfamoyl)phenyl]-2-[(2-chloroacetyl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.04993 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.05721 190.0
[M+Na]+ 432.03915 195.1
[M-H]- 408.04265 196.6
[M+NH4]+ 427.08375 200.4
[M+K]+ 448.01309 190.3
[M+H-H2O]+ 392.04719 182.6
[M+HCOO]- 454.04813 204.0
[M+CH3COO]- 468.06378 223.7
[M+Na-2H]- 430.02460 192.2
[M]+ 409.04938 194.2
[M]- 409.05048 194.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.