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 153.4
[M+Na]+ 273.06682 164.8
[M-H]- 249.07032 158.5
[M+NH4]+ 268.11142 174.9
[M+K]+ 289.04076 160.0
[M+H-H2O]+ 233.07486 147.7
[M+HCOO]- 295.07580 170.6
[M+CH3COO]- 309.09145 166.5
[M+Na-2H]- 271.05227 155.6
[M]+ 250.07705 155.6
[M]- 250.07815 155.6
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.