CID 116957

3-mercaptopropanoic acid, pentadecyl ester

Structural Information

Molecular Formula
C18H36O2S
SMILES
CCCCCCCCCCCCCCCOC(=O)CCS
InChI
InChI=1S/C18H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-18(19)15-17-21/h21H,2-17H2,1H3
InChIKey
WZVOSGCKRGEQOD-UHFFFAOYSA-N
Compound name
pentadecyl 3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.2436 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.25088 183.6
[M+Na]+ 339.23282 185.7
[M-H]- 315.23632 181.8
[M+NH4]+ 334.27742 198.8
[M+K]+ 355.20676 182.1
[M+H-H2O]+ 299.24086 176.4
[M+HCOO]- 361.24180 197.7
[M+CH3COO]- 375.25745 210.1
[M+Na-2H]- 337.21827 179.9
[M]+ 316.24305 192.9
[M]- 316.24415 192.9
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