CID 374916

130100-08-2

Structural Information

Molecular Formula
C13H14N2O2S
SMILES
C1C(O1)CN2C3=CC=CC=C3N(C2=O)CC4CS4
InChI
InChI=1S/C13H14N2O2S/c16-13-14(5-9-7-17-9)11-3-1-2-4-12(11)15(13)6-10-8-18-10/h1-4,9-10H,5-8H2
InChIKey
PVNJZTPYXVENIB-UHFFFAOYSA-N
Compound name
1-(oxiran-2-ylmethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.0776 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.08488 166.9
[M+Na]+ 285.06682 178.0
[M-H]- 261.07032 175.6
[M+NH4]+ 280.11142 172.6
[M+K]+ 301.04076 174.4
[M+H-H2O]+ 245.07486 160.1
[M+HCOO]- 307.07580 182.1
[M+CH3COO]- 321.09145 176.9
[M+Na-2H]- 283.05227 167.5
[M]+ 262.07705 175.5
[M]- 262.07815 175.5
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.