CID 474257

S-(thiiran-2-ylmethyl) butanethioate

Structural Information

Molecular Formula
C7H12OS2
SMILES
CCCC(=O)SCC1CS1
InChI
InChI=1S/C7H12OS2/c1-2-3-7(8)10-5-6-4-9-6/h6H,2-5H2,1H3
InChIKey
JEBXGQUIUASMGA-UHFFFAOYSA-N
Compound name
S-(thiiran-2-ylmethyl) butanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.03296 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.04024 129.2
[M+Na]+ 199.02218 137.3
[M-H]- 175.02568 133.3
[M+NH4]+ 194.06678 145.1
[M+K]+ 214.99612 133.9
[M+H-H2O]+ 159.03022 122.7
[M+HCOO]- 221.03116 141.5
[M+CH3COO]- 235.04681 182.2
[M+Na-2H]- 197.00763 129.8
[M]+ 176.03241 134.4
[M]- 176.03351 134.4
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.