CID 374921

Nsc653506

Structural Information

Molecular Formula
C13H14N2OS2
SMILES
C1C(S1)CN2C3=CC=CC=C3N(C2=O)CC4CS4
InChI
InChI=1S/C13H14N2OS2/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
BLQKTHPAQXWWSX-UHFFFAOYSA-N
Compound name
1,3-bis(thiiran-2-ylmethyl)benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.05475 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.06203 162.3
[M+Na]+ 301.04397 173.1
[M-H]- 277.04747 169.8
[M+NH4]+ 296.08857 168.9
[M+K]+ 317.01791 167.6
[M+H-H2O]+ 261.05201 156.2
[M+HCOO]- 323.05295 174.0
[M+CH3COO]- 337.06860 171.7
[M+Na-2H]- 299.02942 161.3
[M]+ 278.05420 170.0
[M]- 278.05530 170.0
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.