CID 61098

Linalyl propionate

Structural Information

Molecular Formula
C13H22O2
SMILES
CCC(=O)OC(C)(CCC=C(C)C)C=C
InChI
InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3
InChIKey
WAQIIHCCEMGYKP-UHFFFAOYSA-N
Compound name
3,7-dimethylocta-1,6-dien-3-yl propanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

4
References

1467
Patents

210.16199 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.16927 152.0
[M+Na]+ 233.15121 157.5
[M-H]- 209.15471 151.7
[M+NH4]+ 228.19581 171.1
[M+K]+ 249.12515 155.9
[M+H-H2O]+ 193.15925 147.4
[M+HCOO]- 255.16019 171.2
[M+CH3COO]- 269.17584 190.1
[M+Na-2H]- 231.13666 153.8
[M]+ 210.16144 154.9
[M]- 210.16254 154.9
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