CID 384315

Nsc673999

Structural Information

Molecular Formula
C14H12ClN5O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NNC(=N2)C3=CC=CC=N3
InChI
InChI=1S/C14H12ClN5O2S2/c1-8-6-12(11(23)7-9(8)15)24(21,22)20-14-17-13(18-19-14)10-4-2-3-5-16-10/h2-7,23H,1H3,(H2,17,18,19,20)
InChIKey
WXPHALLOHYTUIX-UHFFFAOYSA-N
Compound name
4-chloro-5-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.0121 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.01938 182.9
[M+Na]+ 404.00132 194.9
[M-H]- 380.00482 187.7
[M+NH4]+ 399.04592 192.4
[M+K]+ 419.97526 186.0
[M+H-H2O]+ 364.00936 175.5
[M+HCOO]- 426.01030 188.2
[M+CH3COO]- 440.02595 192.5
[M+Na-2H]- 401.98677 183.9
[M]+ 381.01155 186.9
[M]- 381.01265 186.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.