CID 384317

Nsc674001

Structural Information

Molecular Formula
C15H14ClN5O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NN(C(=N2)N)C3=CC=CC=C3
InChI
InChI=1S/C15H14ClN5O2S2/c1-9-7-13(12(24)8-11(9)16)25(22,23)20-15-18-14(17)21(19-15)10-5-3-2-4-6-10/h2-8,24H,1H3,(H3,17,18,19,20)
InChIKey
VSKAITXBYUPJDI-UHFFFAOYSA-N
Compound name
N-(5-amino-1-phenyl-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

395.02774 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.03502 188.2
[M+Na]+ 418.01696 200.0
[M-H]- 394.02046 195.1
[M+NH4]+ 413.06156 198.7
[M+K]+ 433.99090 191.3
[M+H-H2O]+ 378.02500 180.8
[M+HCOO]- 440.02594 196.1
[M+CH3COO]- 454.04159 198.1
[M+Na-2H]- 416.00241 188.7
[M]+ 395.02719 192.8
[M]- 395.02829 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.