CID 21263168

Citronellyl dodecanoate

Structural Information

Molecular Formula
C22H42O2
SMILES
CCCCCCCCCCCC(=O)OCCC(C)CCC=C(C)C
InChI
InChI=1S/C22H42O2/c1-5-6-7-8-9-10-11-12-13-17-22(23)24-19-18-21(4)16-14-15-20(2)3/h15,21H,5-14,16-19H2,1-4H3
InChIKey
GARTVHIDFKCTCG-UHFFFAOYSA-N
Compound name
3,7-dimethyloct-6-enyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1
Patents

338.31848 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.32576 196.8
[M+Na]+ 361.30770 197.5
[M-H]- 337.31120 194.4
[M+NH4]+ 356.35230 210.5
[M+K]+ 377.28164 194.2
[M+H-H2O]+ 321.31574 189.7
[M+HCOO]- 383.31668 213.2
[M+CH3COO]- 397.33233 218.4
[M+Na-2H]- 359.29315 191.5
[M]+ 338.31793 203.6
[M]- 338.31903 203.6
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