CID 393931

Nsc696903

Structural Information

Molecular Formula
C21H16ClN5O4S2
SMILES
C1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2Cl)S)S(=O)(=O)NC3=NNC(=O)N3C4=CC=CC=C4
InChI
InChI=1S/C21H16ClN5O4S2/c22-16-12-17(32)18(11-15(16)19(28)23-13-7-3-1-4-8-13)33(30,31)26-20-24-25-21(29)27(20)14-9-5-2-6-10-14/h1-12,32H,(H,23,28)(H,24,26)(H,25,29)
InChIKey
NLDHJLZAINITBF-UHFFFAOYSA-N
Compound name
2-chloro-5-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfamoyl]-N-phenyl-4-sulfanylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

501.03323 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.04051 211.5
[M+Na]+ 524.02245 220.7
[M-H]- 500.02595 220.2
[M+NH4]+ 519.06705 216.2
[M+K]+ 539.99639 211.5
[M+H-H2O]+ 484.03049 203.2
[M+HCOO]- 546.03143 217.9
[M+CH3COO]- 560.04708 218.9
[M+Na-2H]- 522.00790 213.1
[M]+ 501.03268 215.8
[M]- 501.03378 215.8
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.