CID 5363552

2e-octadecenyl acetate

Structural Information

Molecular Formula
C20H38O2
SMILES
CCCCCCCCCCCCCCC/C=C/COC(=O)C
InChI
InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h17-18H,3-16,19H2,1-2H3/b18-17+
InChIKey
XHGCKQBAWYPUGL-ISLYRVAYSA-N
Compound name
[(E)-octadec-2-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

310.28717 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.294446 186.6
[M+Na]+ 333.276388 188.6
[M-H]- 309.279894 184.5
[M+NH4]+ 328.320993 201.7
[M+K]+ 349.250328 184.9
[M+H-H2O]+ 293.284430 179.6
[M+HCOO]- 355.285371 205.7
[M+CH3COO]- 369.301021 210.9
[M+Na-2H]- 331.261836 185.0
[M]+ 310.28662142 194.0
[M]- 310.28771858 194.0
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