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

1
Patents

149.99062 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.99790 126.1
[M+Na]+ 172.97984 134.5
[M-H]- 148.98334 127.1
[M+NH4]+ 168.02444 148.8
[M+K]+ 188.95378 131.7
[M+H-H2O]+ 132.98788 123.0
[M+HCOO]- 194.98882 138.9
[M+CH3COO]- 209.00447 173.1
[M+Na-2H]- 170.96529 127.5
[M]+ 149.99007 129.5
[M]- 149.99117 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