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
6
Annotation Hits

2
References

1617
Patents

224.17763 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.184906 158.0
[M+Na]+ 247.166848 162.3
[M-H]- 223.170354 157.4
[M+NH4]+ 242.211453 176.4
[M+K]+ 263.140788 160.9
[M+H-H2O]+ 207.174890 152.7
[M+HCOO]- 269.175831 176.4
[M+CH3COO]- 283.191481 193.9
[M+Na-2H]- 245.152296 156.0
[M]+ 224.17708142 160.3
[M]- 224.17817858 160.3
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