CID 171120681

Neryl 4-methylhexanoate

Structural Information

Molecular Formula
C17H30O2
SMILES
CCC(C)CCC(=O)OC/C=C(/C)\CCC=C(C)C
InChI
InChI=1S/C17H30O2/c1-6-15(4)10-11-17(18)19-13-12-16(5)9-7-8-14(2)3/h8,12,15H,6-7,9-11,13H2,1-5H3/b16-12-
InChIKey
VMDVEVOHJJZFGJ-VBKFSLOCSA-N
Compound name
[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-methylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.22458 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.23186 172.0
[M+Na]+ 289.21380 175.1
[M-H]- 265.21730 170.9
[M+NH4]+ 284.25840 188.8
[M+K]+ 305.18774 173.0
[M+H-H2O]+ 249.22184 166.2
[M+HCOO]- 311.22278 189.5
[M+CH3COO]- 325.23843 202.9
[M+Na-2H]- 287.19925 168.4
[M]+ 266.22403 175.6
[M]- 266.22513 175.6
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.