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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	251.084876	153.4
[M+Na]+	273.066818	164.8
[M-H]-	249.070324	158.5
[M+NH4]+	268.111423	174.9
[M+K]+	289.040758	160.0
[M+H-H2O]+	233.074860	147.7
[M+HCOO]-	295.075801	170.6
[M+CH3COO]-	309.091451	166.5
[M+Na-2H]-	271.052266	155.6
[M]+	250.07705142	155.6
[M]-	250.07814858	155.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.