CID 5352162

Neryl butyrate

Structural Information

Molecular Formula
C14H24O2
SMILES
CCCC(=O)OC/C=C(/C)\CCC=C(C)C
InChI
InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10-
InChIKey
ZSBOMYJPSRFZAL-RAXLEYEMSA-N
Compound name
[(2Z)-3,7-dimethylocta-2,6-dienyl] butanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

10
References

1906
Patents

224.17763 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.184906 158.2
[M+Na]+ 247.166848 162.7
[M-H]- 223.170354 157.6
[M+NH4]+ 242.211453 176.7
[M+K]+ 263.140788 160.9
[M+H-H2O]+ 207.174890 152.8
[M+HCOO]- 269.175831 177.6
[M+CH3COO]- 283.191481 193.1
[M+Na-2H]- 245.152296 157.4
[M]+ 224.17708142 161.3
[M]- 224.17817858 161.3
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