CID 112045

Linalyl valerate

Structural Information

Molecular Formula
C15H26O2
SMILES
CCCCC(=O)OC(C)(CCC=C(C)C)C=C
InChI
InChI=1S/C15H26O2/c1-6-8-11-14(16)17-15(5,7-2)12-9-10-13(3)4/h7,10H,2,6,8-9,11-12H2,1,3-5H3
InChIKey
BYTYEUINJPKZIB-UHFFFAOYSA-N
Compound name
3,7-dimethylocta-1,6-dien-3-yl pentanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

55
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 161.8
[M+Na]+ 261.18250 169.9
[M+NH4]+ 256.22710 167.4
[M+K]+ 277.15644 164.4
[M-H]- 237.18600 159.3
[M+Na-2H]- 259.16795 162.6
[M]+ 238.19273 162.0
[M]- 238.19383 162.0
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