CID 80500

Allyl stearate

Structural Information

Molecular Formula
C21H40O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC=C
InChI
InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h4H,2-3,5-20H2,1H3
InChIKey
HPCIWDZYMSZAEZ-UHFFFAOYSA-N
Compound name
prop-2-enyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5978
Patents

324.30283 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.31011 190.9
[M+Na]+ 347.29205 192.3
[M-H]- 323.29555 188.4
[M+NH4]+ 342.33665 205.2
[M+K]+ 363.26599 188.3
[M+H-H2O]+ 307.30009 183.6
[M+HCOO]- 369.30103 209.6
[M+CH3COO]- 383.31668 214.6
[M+Na-2H]- 345.27750 188.7
[M]+ 324.30228 198.7
[M]- 324.30338 198.7
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