CID 546377

Octanethioic acid, s-methyl ester

Structural Information

Molecular Formula
C9H18OS
SMILES
CCCCCCCC(=O)SC
InChI
InChI=1S/C9H18OS/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
InChIKey
UKPKZMMTLNIPKR-UHFFFAOYSA-N
Compound name
S-methyl octanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

174.10783 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.11511 140.5
[M+Na]+ 197.09705 146.6
[M-H]- 173.10055 140.6
[M+NH4]+ 192.14165 161.5
[M+K]+ 213.07099 144.9
[M+H-H2O]+ 157.10509 135.3
[M+HCOO]- 219.10603 157.2
[M+CH3COO]- 233.12168 181.4
[M+Na-2H]- 195.08250 141.2
[M]+ 174.10728 145.0
[M]- 174.10838 145.0
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