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
5
Annotation Hits

0
References

108
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 131.5
[M+Na]+ 169.06576 138.4
[M-H]- 145.06926 131.9
[M+NH4]+ 164.11036 153.6
[M+K]+ 185.03970 137.3
[M+H-H2O]+ 129.07380 126.7
[M+HCOO]- 191.07474 148.9
[M+CH3COO]- 205.09039 175.4
[M+Na-2H]- 167.05121 133.2
[M]+ 146.07599 135.2
[M]- 146.07709 135.2
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