CID 62321

Linalyl butyrate

Structural Information

Molecular Formula

C₁₄H₂₄O₂

SMILES

CCCC(=O)OC(C)(CCC=C(C)C)C=C

InChI

InChI=1S/C14H24O2/c1-6-9-13(15)16-14(5,7-2)11-8-10-12(3)4/h7,10H,2,6,8-9,11H2,1,3-5H3

InChIKey

FHLGUOHLUFIAAA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 1878
Patents: 224.17763 Da
Monoisotopic Mass: 4.1
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]+	225.18491	156.7
[M+Na]+	247.16685	161.8
[M-H]-	223.17035	156.2
[M+NH4]+	242.21145	175.3
[M+K]+	263.14079	159.9
[M+H-H2O]+	207.17489	151.9
[M+HCOO]-	269.17583	175.6
[M+CH3COO]-	283.19148	193.1
[M+Na-2H]-	245.15230	158.0
[M]+	224.17708	160.0
[M]-	224.17818	160.0

Literature stripe

literature stripe

Patent stripe

patents stripe