CID 564550

Linalyl hexanoate

Structural Information

Molecular Formula

C₁₆H₂₈O₂

SMILES

CCCCCC(=O)OC(C)(CCC=C(C)C)C=C

InChI

InChI=1S/C16H28O2/c1-6-8-9-12-15(17)18-16(5,7-2)13-10-11-14(3)4/h7,11H,2,6,8-10,12-13H2,1,3-5H3

InChIKey

ALKCLFLTXBBMMP-UHFFFAOYSA-N

Compound name

3,7-dimethylocta-1,6-dien-3-yl hexanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 15064
Patents: 252.20892 Da
Monoisotopic Mass: 5.2
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]+	253.21620	166.0
[M+Na]+	275.19814	170.2
[M-H]-	251.20164	165.2
[M+NH4]+	270.24274	183.5
[M+K]+	291.17208	167.9
[M+H-H2O]+	235.20618	160.8
[M+HCOO]-	297.20712	184.2
[M+CH3COO]-	311.22277	199.2
[M+Na-2H]-	273.18359	166.2
[M]+	252.20837	170.1
[M]-	252.20947	170.1

Literature stripe

literature stripe

Patent stripe

patents stripe