CID 114416

Citronellyl hexanoate

Structural Information

Molecular Formula
C16H30O2
SMILES
CCCCCC(=O)OCCC(C)CCC=C(C)C
InChI
InChI=1S/C16H30O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,15H,5-8,10-13H2,1-4H3
InChIKey
KNYRCCKTQMBSFP-UHFFFAOYSA-N
Compound name
3,7-dimethyloct-6-enyl hexanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

183
Patents

254.22458 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.23186 169.2
[M+Na]+ 277.21380 172.5
[M-H]- 253.21730 168.1
[M+NH4]+ 272.25840 186.5
[M+K]+ 293.18774 170.8
[M+H-H2O]+ 237.22184 163.3
[M+HCOO]- 299.22278 187.7
[M+CH3COO]- 313.23843 200.6
[M+Na-2H]- 275.19925 167.3
[M]+ 254.22403 173.8
[M]- 254.22513 173.8
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