CID 384330

Nsc674014

Structural Information

Molecular Formula
C16H15Cl2N5O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NC(=NN2C)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H15Cl2N5O2S2/c1-9-7-14(13(26)8-12(9)18)27(24,25)22-16-20-15(21-23(16)2)19-11-5-3-10(17)4-6-11/h3-8,26H,1-2H3,(H2,19,20,21,22)
InChIKey
FKUHOJKFNCKTKN-UHFFFAOYSA-N
Compound name
4-chloro-N-[5-(4-chloroanilino)-2-methyl-1,2,4-triazol-3-yl]-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.00443 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.01171 198.2
[M+Na]+ 465.99365 209.9
[M-H]- 441.99715 205.1
[M+NH4]+ 461.03825 207.7
[M+K]+ 481.96759 201.2
[M+H-H2O]+ 426.00169 191.1
[M+HCOO]- 488.00263 201.2
[M+CH3COO]- 502.01828 207.2
[M+Na-2H]- 463.97910 197.7
[M]+ 443.00388 205.2
[M]- 443.00498 205.2
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.