CID 475300

4-chloro-2-mercapto-5-methyl-n-[1-methyl-5-(p-toluidino)-1,2,4-trazol-3-yl]benzenesulphonamide

Structural Information

Molecular Formula
C17H18ClN5O2S2
SMILES
CC1=CC=C(C=C1)NC2=NC(=NN2C)NS(=O)(=O)C3=C(C=C(C(=C3)C)Cl)S
InChI
InChI=1S/C17H18ClN5O2S2/c1-10-4-6-12(7-5-10)19-17-20-16(21-23(17)3)22-27(24,25)15-8-11(2)13(18)9-14(15)26/h4-9,26H,1-3H3,(H2,19,20,21,22)
InChIKey
HONRBIHLUDUEPX-UHFFFAOYSA-N
Compound name
4-chloro-5-methyl-N-[1-methyl-5-(4-methylanilino)-1,2,4-triazol-3-yl]-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.05905 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.06633 196.9
[M+Na]+ 446.04827 208.4
[M-H]- 422.05177 204.3
[M+NH4]+ 441.09287 206.7
[M+K]+ 462.02221 199.8
[M+H-H2O]+ 406.05631 189.2
[M+HCOO]- 468.05725 204.6
[M+CH3COO]- 482.07290 226.1
[M+Na-2H]- 444.03372 196.7
[M]+ 423.05850 203.5
[M]- 423.05960 203.5
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.