CID 10866303

1-(prop-2-yn-1-ylsulfanyl)ethan-1-one

Structural Information

Molecular Formula
C5H6OS
SMILES
CC(=O)SCC#C
InChI
InChI=1S/C5H6OS/c1-3-4-7-5(2)6/h1H,4H2,2H3
InChIKey
UYZVABQVIWVBOC-UHFFFAOYSA-N
Compound name
S-prop-2-ynyl ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

114.01394 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.021216 122.9
[M+Na]+ 137.003158 133.3
[M-H]- 113.006664 123.9
[M+NH4]+ 132.047763 144.0
[M+K]+ 152.977098 132.1
[M+H-H2O]+ 97.011200 112.9
[M+HCOO]- 159.012141 136.0
[M+CH3COO]- 173.027791 177.3
[M+Na-2H]- 134.988606 125.4
[M]+ 114.01339142 120.2
[M]- 114.01448858 120.2
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

patents stripe