CID 31266

Allyl hexanoate

Structural Information

Molecular Formula
C9H16O2
SMILES
CCCCCC(=O)OCC=C
InChI
InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
InChIKey
RCSBILYQLVXLJG-UHFFFAOYSA-N
Compound name
prop-2-enyl hexanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

10
References

14934
Patents

156.11504 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 136.0
[M+Na]+ 179.10426 142.5
[M-H]- 155.10776 136.0
[M+NH4]+ 174.14886 157.2
[M+K]+ 195.07820 141.7
[M+H-H2O]+ 139.11230 131.2
[M+HCOO]- 201.11324 158.8
[M+CH3COO]- 215.12889 178.6
[M+Na-2H]- 177.08971 140.4
[M]+ 156.11449 139.3
[M]- 156.11559 139.3
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