CID 387427

Nsc681176

Structural Information

Molecular Formula
C16H16ClN3O2S2
SMILES
CC1=CC2=C(C=C1C)N=C(N2)NS(=O)(=O)C3=C(C=C(C(=C3)C)Cl)S
InChI
InChI=1S/C16H16ClN3O2S2/c1-8-4-12-13(5-9(8)2)19-16(18-12)20-24(21,22)15-6-10(3)11(17)7-14(15)23/h4-7,23H,1-3H3,(H2,18,19,20)
InChIKey
BBORRUJYQJABHV-UHFFFAOYSA-N
Compound name
4-chloro-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.03726 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.04454 185.3
[M+Na]+ 404.02648 198.7
[M-H]- 380.02998 190.8
[M+NH4]+ 399.07108 199.3
[M+K]+ 420.00042 189.9
[M+H-H2O]+ 364.03452 180.0
[M+HCOO]- 426.03546 192.0
[M+CH3COO]- 440.05111 196.1
[M+Na-2H]- 402.01193 186.2
[M]+ 381.03671 193.1
[M]- 381.03781 193.1
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.