CID 387425

Nsc681174

Structural Information

Molecular Formula
C14H12ClN3O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C14H12ClN3O2S2/c1-8-6-13(12(21)7-9(8)15)22(19,20)18-14-16-10-4-2-3-5-11(10)17-14/h2-7,21H,1H3,(H2,16,17,18)
InChIKey
PJORYKXENKUDFV-UHFFFAOYSA-N
Compound name
N-(1H-benzimidazol-2-yl)-4-chloro-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

353.00595 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.01323 176.3
[M+Na]+ 375.99517 189.3
[M-H]- 351.99867 181.5
[M+NH4]+ 371.03977 191.0
[M+K]+ 391.96911 180.8
[M+H-H2O]+ 336.00321 171.0
[M+HCOO]- 398.00415 183.9
[M+CH3COO]- 412.01980 187.5
[M+Na-2H]- 373.98062 179.3
[M]+ 353.00540 182.7
[M]- 353.00650 182.7
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.