CID 474281

S-(thiiran-2-ylmethyl) 4-oxopentanethioate

Structural Information

Molecular Formula
C8H12O2S2
SMILES
CC(=O)CCC(=O)SCC1CS1
InChI
InChI=1S/C8H12O2S2/c1-6(9)2-3-8(10)12-5-7-4-11-7/h7H,2-5H2,1H3
InChIKey
SIRYANQYGGPJGF-UHFFFAOYSA-N
Compound name
S-(thiiran-2-ylmethyl) 4-oxopentanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.02788 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.03516 136.7
[M+Na]+ 227.01710 144.1
[M-H]- 203.02060 140.6
[M+NH4]+ 222.06170 151.3
[M+K]+ 242.99104 140.5
[M+H-H2O]+ 187.02514 130.1
[M+HCOO]- 249.02608 148.0
[M+CH3COO]- 263.04173 186.7
[M+Na-2H]- 225.00255 136.0
[M]+ 204.02733 142.5
[M]- 204.02843 142.5
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.