CID 56776995

S-(2-chloroallyl)thioacetate

Structural Information

Molecular Formula
C5H7ClOS
SMILES
CC(=O)SCC(=C)Cl
InChI
InChI=1S/C5H7ClOS/c1-4(6)3-8-5(2)7/h1,3H2,2H3
InChIKey
YJNWQXNLWIKNIM-UHFFFAOYSA-N
Compound name
S-(2-chloroprop-2-enyl) ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

149.99062 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.997896 126.1
[M+Na]+ 172.979838 134.5
[M-H]- 148.983344 127.1
[M+NH4]+ 168.024443 148.8
[M+K]+ 188.953778 131.7
[M+H-H2O]+ 132.987880 123.0
[M+HCOO]- 194.988821 138.9
[M+CH3COO]- 209.004471 173.1
[M+Na-2H]- 170.965286 127.5
[M]+ 149.99007142 129.5
[M]- 149.99116858 129.5
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

patents stripe