CID 171120683

Neryl 8-methyldecanoate

Structural Information

Molecular Formula
C21H38O2
SMILES
CCC(C)CCCCCCC(=O)OC/C=C(/C)\CCC=C(C)C
InChI
InChI=1S/C21H38O2/c1-6-19(4)13-9-7-8-10-15-21(22)23-17-16-20(5)14-11-12-18(2)3/h12,16,19H,6-11,13-15,17H2,1-5H3/b20-16-
InChIKey
CGTSMPFIFKBTNI-SILNSSARSA-N
Compound name
[(2Z)-3,7-dimethylocta-2,6-dienyl] 8-methyldecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.28717 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.29445 190.5
[M+Na]+ 345.27639 191.9
[M-H]- 321.27989 188.6
[M+NH4]+ 340.32099 205.0
[M+K]+ 361.25033 188.7
[M+H-H2O]+ 305.28443 184.0
[M+HCOO]- 367.28537 206.6
[M+CH3COO]- 381.30102 214.7
[M+Na-2H]- 343.26184 184.8
[M]+ 322.28662 195.6
[M]- 322.28772 195.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.