CID 98156

Oxiraneoctanoic acid, 3-octyl-, 2-propenyl ester

Structural Information

Molecular Formula
C21H38O3
SMILES
CCCCCCCCC1C(O1)CCCCCCCC(=O)OCC=C
InChI
InChI=1S/C21H38O3/c1-3-5-6-7-9-12-15-19-20(24-19)16-13-10-8-11-14-17-21(22)23-18-4-2/h4,19-20H,2-3,5-18H2,1H3
InChIKey
KHPNSFFGLLOSHH-UHFFFAOYSA-N
Compound name
prop-2-enyl 8-(3-octyloxiran-2-yl)octanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

338.2821 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.28938 189.1
[M+Na]+ 361.27132 193.5
[M-H]- 337.27482 192.3
[M+NH4]+ 356.31592 197.3
[M+K]+ 377.24526 189.7
[M+H-H2O]+ 321.27936 180.9
[M+HCOO]- 383.28030 207.5
[M+CH3COO]- 397.29595 217.7
[M+Na-2H]- 359.25677 188.3
[M]+ 338.28155 200.2
[M]- 338.28265 200.2
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