CID 475299

4-chloro-2-mercapto-5-methyl-n-(5-anilino-1-methyl-1,2,4-triazol-3-yl)benzenesulphonamide

Structural Information

Molecular Formula
C16H16ClN5O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NN(C(=N2)NC3=CC=CC=C3)C
InChI
InChI=1S/C16H16ClN5O2S2/c1-10-8-14(13(25)9-12(10)17)26(23,24)21-15-19-16(22(2)20-15)18-11-6-4-3-5-7-11/h3-9,25H,1-2H3,(H2,18,19,20,21)
InChIKey
XPIFQSKWTKJWIE-UHFFFAOYSA-N
Compound name
N-(5-anilino-1-methyl-1,2,4-triazol-3-yl)-4-chloro-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.0434 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.05068 192.2
[M+Na]+ 432.03262 203.5
[M-H]- 408.03612 199.4
[M+NH4]+ 427.07722 202.3
[M+K]+ 448.00656 194.9
[M+H-H2O]+ 392.04066 184.4
[M+HCOO]- 454.04160 200.3
[M+CH3COO]- 468.05725 201.9
[M+Na-2H]- 430.01807 193.1
[M]+ 409.04285 198.0
[M]- 409.04395 198.0
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.