CID 384318

Nsc674002

Structural Information

Molecular Formula
C14H13ClN6O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NN(C(=N2)N)C3=CC=CC=N3
InChI
InChI=1S/C14H13ClN6O2S2/c1-8-6-11(10(24)7-9(8)15)25(22,23)20-14-18-13(16)21(19-14)12-4-2-3-5-17-12/h2-7,24H,1H3,(H3,16,18,19,20)
InChIKey
OGAWKMXCINNTTQ-UHFFFAOYSA-N
Compound name
N-(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)-4-chloro-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

396.02298 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.03026 187.6
[M+Na]+ 419.01220 199.8
[M-H]- 395.01570 193.5
[M+NH4]+ 414.05680 196.7
[M+K]+ 434.98614 191.1
[M+H-H2O]+ 379.02024 179.9
[M+HCOO]- 441.02118 194.5
[M+CH3COO]- 455.03683 197.2
[M+Na-2H]- 416.99765 188.4
[M]+ 396.02243 192.2
[M]- 396.02353 192.2
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.