CID 4962891

863668-11-5

Structural Information

Molecular Formula
C12H14N2O2S
SMILES
C1CS(=O)(=O)CC1CC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C12H14N2O2S/c15-17(16)6-5-9(8-17)7-12-13-10-3-1-2-4-11(10)14-12/h1-4,9H,5-8H2,(H,13,14)
InChIKey
XRLSZXLOVAUTJE-UHFFFAOYSA-N
Compound name
3-(1H-benzimidazol-2-ylmethyl)thiolane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

250.0776 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08488 153.7
[M+Na]+ 273.06682 165.5
[M+NH4]+ 268.11142 163.3
[M+K]+ 289.04076 158.8
[M-H]- 249.07032 155.6
[M+Na-2H]- 271.05227 160.4
[M]+ 250.07705 156.4
[M]- 250.07815 156.4
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.