CID 393924

Nsc696896

Structural Information

Molecular Formula
C15H13ClN4O3S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NNC(=O)N2C3=CC=CC=C3
InChI
InChI=1S/C15H13ClN4O3S2/c1-9-7-13(12(24)8-11(9)16)25(22,23)19-14-17-18-15(21)20(14)10-5-3-2-4-6-10/h2-8,24H,1H3,(H,17,19)(H,18,21)
InChIKey
ANVZECDFWGGCOE-UHFFFAOYSA-N
Compound name
4-chloro-5-methyl-N-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.01175 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.01903 187.6
[M+Na]+ 419.00097 199.8
[M-H]- 395.00447 193.9
[M+NH4]+ 414.04557 197.8
[M+K]+ 434.97491 190.9
[M+H-H2O]+ 379.00901 180.7
[M+HCOO]- 441.00995 194.1
[M+CH3COO]- 455.02560 197.5
[M+Na-2H]- 416.98642 187.9
[M]+ 396.01120 192.8
[M]- 396.01230 192.8
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.