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
2
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]+ 263.084876 166.9
[M+Na]+ 285.066818 178.0
[M-H]- 261.070324 175.6
[M+NH4]+ 280.111423 172.6
[M+K]+ 301.040758 174.4
[M+H-H2O]+ 245.074860 160.1
[M+HCOO]- 307.075801 182.1
[M+CH3COO]- 321.091451 176.9
[M+Na-2H]- 283.052266 167.5
[M]+ 262.07705142 175.5
[M]- 262.07814858 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.