CID 471807

Chembl171435

Structural Information

Molecular Formula
C18H18ClN3O5S
SMILES
CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2NC(=O)CCCl
InChI
InChI=1S/C18H18ClN3O5S/c1-12(23)22-28(26,27)14-8-6-13(7-9-14)20-18(25)15-4-2-3-5-16(15)21-17(24)10-11-19/h2-9H,10-11H2,1H3,(H,20,25)(H,21,24)(H,22,23)
InChIKey
MQBTXLJHXVDIMG-UHFFFAOYSA-N
Compound name
N-[4-(acetylsulfamoyl)phenyl]-2-(3-chloropropanoylamino)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.06558 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.07286 194.3
[M+Na]+ 446.05480 198.9
[M-H]- 422.05830 200.7
[M+NH4]+ 441.09940 204.0
[M+K]+ 462.02874 194.0
[M+H-H2O]+ 406.06284 186.7
[M+HCOO]- 468.06378 207.9
[M+CH3COO]- 482.07943 226.7
[M+Na-2H]- 444.04025 196.0
[M]+ 423.06503 198.8
[M]- 423.06613 198.8
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.