CID 6436848

2-mercaptoethyl oleate

Structural Information

Molecular Formula
C20H38O2S
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCCS
InChI
InChI=1S/C20H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23/h9-10,23H,2-8,11-19H2,1H3/b10-9-
InChIKey
WEMJWKKJHSZRQT-KTKRTIGZSA-N
Compound name
2-sulfanylethyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

354
Patents

342.25925 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.26653 191.0
[M+Na]+ 365.24847 192.7
[M-H]- 341.25197 188.9
[M+NH4]+ 360.29307 205.2
[M+K]+ 381.22241 187.9
[M+H-H2O]+ 325.25651 183.6
[M+HCOO]- 387.25745 204.7
[M+CH3COO]- 401.27310 214.5
[M+Na-2H]- 363.23392 186.5
[M]+ 342.25870 200.3
[M]- 342.25980 200.3
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