CID 100967

2-mercaptoethyl stearate

Structural Information

Molecular Formula
C20H40O2S
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCS
InChI
InChI=1S/C20H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23/h23H,2-19H2,1H3
InChIKey
FPRWILGFWFTOHA-UHFFFAOYSA-N
Compound name
2-sulfanylethyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

276
Patents

344.2749 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.28218 192.2
[M+Na]+ 367.26412 193.5
[M-H]- 343.26762 189.9
[M+NH4]+ 362.30872 206.2
[M+K]+ 383.23806 189.3
[M+H-H2O]+ 327.27216 184.6
[M+HCOO]- 389.27310 205.6
[M+CH3COO]- 403.28875 215.9
[M+Na-2H]- 365.24957 187.6
[M]+ 344.27435 202.2
[M]- 344.27545 202.2
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