CID 86070

Propanoic acid, 3-(dodecylthio)-2-methyl-, methyl ester

Structural Information

Molecular Formula
C17H34O2S
SMILES
CCCCCCCCCCCCSCC(C)C(=O)OC
InChI
InChI=1S/C17H34O2S/c1-4-5-6-7-8-9-10-11-12-13-14-20-15-16(2)17(18)19-3/h16H,4-15H2,1-3H3
InChIKey
ZMSIPKAIEUNIPB-UHFFFAOYSA-N
Compound name
methyl 3-dodecylsulfanyl-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

302.22797 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23525 178.9
[M+Na]+ 325.21719 186.0
[M+NH4]+ 320.26179 185.1
[M+K]+ 341.19113 177.1
[M-H]- 301.22069 177.6
[M+Na-2H]- 323.20264 178.7
[M]+ 302.22742 179.8
[M]- 302.22852 179.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe