CID 61290

Methyl citronellate

Structural Information

Molecular Formula
C11H20O2
SMILES
CC(CCC=C(C)C)CC(=O)OC
InChI
InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3
InChIKey
ZFLPOPCZMXGUOJ-UHFFFAOYSA-N
Compound name
methyl 3,7-dimethyloct-6-enoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

176
Patents

184.14633 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.15361 145.8
[M+Na]+ 207.13555 151.1
[M-H]- 183.13905 145.6
[M+NH4]+ 202.18015 165.9
[M+K]+ 223.10949 150.7
[M+H-H2O]+ 167.14359 140.8
[M+HCOO]- 229.14453 166.0
[M+CH3COO]- 243.16018 185.6
[M+Na-2H]- 205.12100 146.6
[M]+ 184.14578 148.4
[M]- 184.14688 148.4
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