CID 380936

Nsc666722

Structural Information

Molecular Formula
C22H18Cl2N6O3S2
SMILES
CC1=CC=C(C=C1)NC2=NC(=NN2)NS(=O)(=O)C3=C(C=C(C(=C3)C(=O)NC4=CC=C(C=C4)Cl)Cl)S
InChI
InChI=1S/C22H18Cl2N6O3S2/c1-12-2-6-15(7-3-12)26-21-27-22(29-28-21)30-35(32,33)19-10-16(17(24)11-18(19)34)20(31)25-14-8-4-13(23)5-9-14/h2-11,34H,1H3,(H,25,31)(H3,26,27,28,29,30)
InChIKey
MXBJFJXHKMYROY-UHFFFAOYSA-N
Compound name
2-chloro-N-(4-chlorophenyl)-5-[[5-(4-methylanilino)-1H-1,2,4-triazol-3-yl]sulfamoyl]-4-sulfanylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.0259 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.03318 218.6
[M+Na]+ 571.01512 227.3
[M-H]- 547.01862 226.9
[M+NH4]+ 566.05972 222.3
[M+K]+ 586.98906 217.8
[M+H-H2O]+ 531.02316 210.8
[M+HCOO]- 593.02410 220.5
[M+CH3COO]- 607.03975 224.9
[M+Na-2H]- 569.00057 219.8
[M]+ 548.02535 223.8
[M]- 548.02645 223.8
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.