CID 8878

Allyl heptanoate

Structural Information

Molecular Formula
C10H18O2
SMILES
CCCCCCC(=O)OCC=C
InChI
InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3
InChIKey
SJWKGDGUQTWDRV-UHFFFAOYSA-N
Compound name
prop-2-enyl heptanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

6594
Patents

170.13068 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.13796 140.7
[M+Na]+ 193.11990 146.7
[M-H]- 169.12340 140.5
[M+NH4]+ 188.16450 161.3
[M+K]+ 209.09384 145.7
[M+H-H2O]+ 153.12794 135.7
[M+HCOO]- 215.12888 163.1
[M+CH3COO]- 229.14453 181.6
[M+Na-2H]- 191.10535 144.5
[M]+ 170.13013 144.3
[M]- 170.13123 144.3
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

No patent data available for this compound.