CID 380938

Nsc666724

Structural Information

Molecular Formula
C30H26Cl2N10O4S4
SMILES
CC1=CC(=C(C=C1Cl)SSC2=C(C=C(C(=C2)Cl)C)S(=O)(=O)NC3=NNC(=N3)NC4=CC=CC=C4)S(=O)(=O)NC5=NNC(=N5)NC6=CC=CC=C6
InChI
InChI=1S/C30H26Cl2N10O4S4/c1-17-13-25(49(43,44)41-29-35-27(37-39-29)33-19-9-5-3-6-10-19)23(15-21(17)31)47-48-24-16-22(32)18(2)14-26(24)50(45,46)42-30-36-28(38-40-30)34-20-11-7-4-8-12-20/h3-16H,1-2H3,(H3,33,35,37,39,41)(H3,34,36,38,40,42)
InChIKey
AMRIPXJLNCEOOK-UHFFFAOYSA-N
Compound name
N-(5-anilino-1H-1,2,4-triazol-3-yl)-2-[[2-[(5-anilino-1H-1,2,4-triazol-3-yl)sulfamoyl]-5-chloro-4-methylphenyl]disulfanyl]-4-chloro-5-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.03986 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.04714 243.7
[M+Na]+ 811.02908 252.0
[M-H]- 787.03258 252.3
[M+NH4]+ 806.07368 237.1
[M+K]+ 827.00302 240.2
[M+H-H2O]+ 771.03712 240.1
[M+HCOO]- 833.03806 236.7
[M+CH3COO]- 847.05371 245.6
[M+Na-2H]- 809.01453 252.6
[M]+ 788.03931 246.7
[M]- 788.04041 246.7
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.