CID 6429039

Neryl isovalerate

Structural Information

Molecular Formula
C15H26O2
SMILES
CC(C)CC(=O)OC/C=C(/C)\CCC=C(C)C
InChI
InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9-
InChIKey
SOUKTGNMIRUIQN-ZROIWOOFSA-N
Compound name
[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

491
Patents

238.19328 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.20056 162.4
[M+Na]+ 261.18250 170.1
[M+NH4]+ 256.22710 167.9
[M+K]+ 277.15644 165.0
[M-H]- 237.18600 160.1
[M+Na-2H]- 259.16795 162.5
[M]+ 238.19273 162.4
[M]- 238.19383 162.4
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