CID 378472

Nsc661072

Structural Information

Molecular Formula
C9H10ClN5O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NNC(=N2)N
InChI
InChI=1S/C9H10ClN5O2S2/c1-4-2-7(6(18)3-5(4)10)19(16,17)15-9-12-8(11)13-14-9/h2-3,18H,1H3,(H4,11,12,13,14,15)
InChIKey
MKUKUBSCOBAPOO-UHFFFAOYSA-N
Compound name
N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.99643 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.00371 166.9
[M+Na]+ 341.98565 178.3
[M-H]- 317.98915 169.4
[M+NH4]+ 337.03025 179.8
[M+K]+ 357.95959 170.4
[M+H-H2O]+ 301.99369 160.9
[M+HCOO]- 363.99463 173.5
[M+CH3COO]- 378.01028 201.8
[M+Na-2H]- 339.97110 167.5
[M]+ 318.99588 169.3
[M]- 318.99698 169.3
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.