CID 378479

Nsc661079

Structural Information

Molecular Formula
C15H12Cl2N4O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NN=CN2C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H12Cl2N4O2S2/c1-9-6-14(13(24)7-12(9)17)25(22,23)20-15-19-18-8-21(15)11-4-2-10(16)3-5-11/h2-8,24H,1H3,(H,19,20)
InChIKey
RNYNPYIWKBXRFL-UHFFFAOYSA-N
Compound name
4-chloro-N-[4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.97787 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.98515 190.0
[M+Na]+ 436.96709 202.6
[M-H]- 412.97059 197.0
[M+NH4]+ 432.01169 200.8
[M+K]+ 452.94103 194.1
[M+H-H2O]+ 396.97513 183.1
[M+HCOO]- 458.97607 192.5
[M+CH3COO]- 472.99172 199.9
[M+Na-2H]- 434.95254 189.5
[M]+ 413.97732 197.0
[M]- 413.97842 197.0
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.