CID 5365991

Neryl isobutyrate

Structural Information

Molecular Formula
C14H24O2
SMILES
CC(C)C(=O)OC/C=C(/C)\CCC=C(C)C
InChI
InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9-
InChIKey
OGJYXQFXLSCKTP-LCYFTJDESA-N
Compound name
[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

1666
Patents

224.17763 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.18491 158.1
[M+Na]+ 247.16685 166.0
[M+NH4]+ 242.21145 163.8
[M+K]+ 263.14079 161.1
[M-H]- 223.17035 155.8
[M+Na-2H]- 245.15230 158.4
[M]+ 224.17708 158.1
[M]- 224.17818 158.1
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