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

9
Patents

114.01394 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.02122 122.9
[M+Na]+ 137.00316 133.3
[M-H]- 113.00666 123.9
[M+NH4]+ 132.04776 144.0
[M+K]+ 152.97710 132.1
[M+H-H2O]+ 97.011200 112.9
[M+HCOO]- 159.01214 136.0
[M+CH3COO]- 173.02779 177.3
[M+Na-2H]- 134.98861 125.4
[M]+ 114.01339 120.2
[M]- 114.01449 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