CID 380929

170747-33-8

Structural Information

Molecular Formula
C15H13Cl2N5O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NNC(=N2)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H13Cl2N5O2S2/c1-8-6-13(12(25)7-11(8)17)26(23,24)22-15-19-14(20-21-15)18-10-4-2-9(16)3-5-10/h2-7,25H,1H3,(H3,18,19,20,21,22)
InChIKey
GRYIAOMDOBRKIU-UHFFFAOYSA-N
Compound name
4-chloro-N-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

428.98877 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.99605 192.0
[M+Na]+ 451.97799 203.1
[M-H]- 427.98149 197.6
[M+NH4]+ 447.02259 201.2
[M+K]+ 467.95193 193.8
[M+H-H2O]+ 411.98603 185.4
[M+HCOO]- 473.98697 194.1
[M+CH3COO]- 488.00262 200.7
[M+Na-2H]- 449.96344 192.6
[M]+ 428.98822 196.8
[M]- 428.98932 196.8
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

patents stripe