CID 380928

Nsc666714

Structural Information

Molecular Formula
C16H16ClN5O2S2
SMILES
CC1=CC=C(C=C1)NC2=NC(=NN2)NS(=O)(=O)C3=C(C=C(C(=C3)C)Cl)S
InChI
InChI=1S/C16H16ClN5O2S2/c1-9-3-5-11(6-4-9)18-15-19-16(21-20-15)22-26(23,24)14-7-10(2)12(17)8-13(14)25/h3-8,25H,1-2H3,(H3,18,19,20,21,22)
InChIKey
CYIGQYFUSLAKHN-UHFFFAOYSA-N
Compound name
4-chloro-5-methyl-N-[5-(4-methylanilino)-1H-1,2,4-triazol-3-yl]-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.0434 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.05068 191.1
[M+Na]+ 432.03262 201.9
[M-H]- 408.03612 197.0
[M+NH4]+ 427.07722 200.6
[M+K]+ 448.00656 192.7
[M+H-H2O]+ 392.04066 183.8
[M+HCOO]- 454.04160 197.9
[M+CH3COO]- 468.05725 200.2
[M+Na-2H]- 430.01807 191.9
[M]+ 409.04285 195.3
[M]- 409.04395 195.3
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.