CID 61040

Linalyl formate

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CC(=CCCC(C)(C=C)OC=O)C

InChI

InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3

InChIKey

JZOCDHMHLGUPFI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 3
References: 1955
Patents: 182.13068 Da
Monoisotopic Mass: 3.3
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]+	183.13796	142.8
[M+Na]+	205.11990	149.3
[M-H]-	181.12340	142.9
[M+NH4]+	200.16450	163.1
[M+K]+	221.09384	147.8
[M+H-H2O]+	165.12794	138.5
[M+HCOO]-	227.12888	163.7
[M+CH3COO]-	241.14453	183.9
[M+Na-2H]-	203.10535	147.0
[M]+	182.13013	145.8
[M]-	182.13123	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe