CID 71587538

Allyl thiohexanoate

Structural Information

Molecular Formula
C9H16OS
SMILES
CCCCCC(=O)SCC=C
InChI
InChI=1S/C9H16OS/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
InChIKey
TVKQYQGVHJUGJH-UHFFFAOYSA-N
Compound name
S-prop-2-enyl hexanethioate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

24
Patents

172.0922 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.099476 139.1
[M+Na]+ 195.081418 145.5
[M-H]- 171.084924 139.3
[M+NH4]+ 190.126023 160.2
[M+K]+ 211.055358 143.3
[M+H-H2O]+ 155.089460 134.1
[M+HCOO]- 217.090401 156.1
[M+CH3COO]- 231.106051 180.5
[M+Na-2H]- 193.066866 139.9
[M]+ 172.09165142 143.0
[M]- 172.09274858 143.0
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