CID 75515

S-methyl hexanethioate

Structural Information

Molecular Formula
C7H14OS
SMILES
CCCCCC(=O)SC
InChI
InChI=1S/C7H14OS/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
InChIKey
AKGAHYLJHAOPKQ-UHFFFAOYSA-N
Compound name
S-methyl hexanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

99
Patents

146.07654 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.08382 133.0
[M+Na]+ 169.06576 143.0
[M+NH4]+ 164.11036 141.6
[M+K]+ 185.03970 135.0
[M-H]- 145.06926 132.9
[M+Na-2H]- 167.05121 135.9
[M]+ 146.07599 134.7
[M]- 146.07709 134.7
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