CID 8834

Citronellyl propionate

Structural Information

Molecular Formula
C13H24O2
SMILES
CCC(=O)OCCC(C)CCC=C(C)C
InChI
InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3
InChIKey
POPNTVRHTZDEBW-UHFFFAOYSA-N
Compound name
3,7-dimethyloct-6-enyl propanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

3
References

2121
Patents

212.17763 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.18491 155.2
[M+Na]+ 235.16685 159.7
[M-H]- 211.17035 154.7
[M+NH4]+ 230.21145 174.2
[M+K]+ 251.14079 158.8
[M+H-H2O]+ 195.17489 149.9
[M+HCOO]- 257.17583 174.7
[M+CH3COO]- 271.19148 191.6
[M+Na-2H]- 233.15230 154.9
[M]+ 212.17708 158.6
[M]- 212.17818 158.6
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