CID 75513

2432-42-0

Structural Information

Molecular Formula
C5H10OS
SMILES
CCC(=O)SCC
InChI
InChI=1S/C5H10OS/c1-3-5(6)7-4-2/h3-4H2,1-2H3
InChIKey
HNEVHBHRLCAKKQ-UHFFFAOYSA-N
Compound name
S-ethyl propanethioate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

244
Patents

118.045235 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.052511 122.4
[M+Na]+ 141.034453 130.2
[M-H]- 117.037959 123.2
[M+NH4]+ 136.079058 145.7
[M+K]+ 157.008393 129.6
[M+H-H2O]+ 101.042495 118.0
[M+HCOO]- 163.043436 140.4
[M+CH3COO]- 177.059086 169.4
[M+Na-2H]- 139.019901 125.2
[M]+ 118.04468642 125.4
[M]- 118.04578358 125.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe