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

6694
Patents

170.13068 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.137956 140.7
[M+Na]+ 193.119898 146.7
[M-H]- 169.123404 140.5
[M+NH4]+ 188.164503 161.3
[M+K]+ 209.093838 145.7
[M+H-H2O]+ 153.127940 135.7
[M+HCOO]- 215.128881 163.1
[M+CH3COO]- 229.144531 181.6
[M+Na-2H]- 191.105346 144.5
[M]+ 170.13013142 144.3
[M]- 170.13122858 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

literature stripe

Patent stripe

patents stripe