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
3
Annotation Hits

0
References

33
Patents

172.0922 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.09948 141.3
[M+Na]+ 195.08142 150.8
[M+NH4]+ 190.12602 149.3
[M+K]+ 211.05536 142.3
[M-H]- 171.08492 140.8
[M+Na-2H]- 193.06687 143.5
[M]+ 172.09165 142.8
[M]- 172.09275 142.8
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