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

5
Annotation Hits: 0
References: 98
Patents: 238.19328 Da
Monoisotopic Mass: 4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	239.200556	161.3
[M+Na]+	261.182498	166.0
[M-H]-	237.186004	160.7
[M+NH4]+	256.227103	179.4
[M+K]+	277.156438	163.9
[M+H-H2O]+	221.190540	156.4
[M+HCOO]-	283.191481	179.9
[M+CH3COO]-	297.207131	196.2
[M+Na-2H]-	259.167946	162.1
[M]+	238.19273142	165.0
[M]-	238.19382858	165.0

Literature stripe

literature stripe

Patent stripe

patents stripe