CID 378473

Nsc661073

Structural Information

Molecular Formula
C15H14ClN5O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NNC(=N2)NC3=CC=CC=C3
InChI
InChI=1S/C15H14ClN5O2S2/c1-9-7-13(12(24)8-11(9)16)25(22,23)21-15-18-14(19-20-15)17-10-5-3-2-4-6-10/h2-8,24H,1H3,(H3,17,18,19,20,21)
InChIKey
MOGUXFMGDHBSDL-UHFFFAOYSA-N
Compound name
N-(5-anilino-1H-1,2,4-triazol-3-yl)-4-chloro-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

395.02774 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.03502 186.2
[M+Na]+ 418.01696 196.8
[M-H]- 394.02046 191.9
[M+NH4]+ 413.06156 196.0
[M+K]+ 433.99090 187.7
[M+H-H2O]+ 378.02500 178.9
[M+HCOO]- 440.02594 193.4
[M+CH3COO]- 454.04159 195.5
[M+Na-2H]- 416.00241 188.1
[M]+ 395.02719 189.7
[M]- 395.02829 189.7
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.