CID 112051

10486-12-1

Structural Information

Molecular Formula

C₁₇H₂₄O₂

SMILES

CC(CCCC(=C)C)CCOC(=O)C1=CC=CC=C1

InChI

InChI=1S/C17H24O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,10-11,15H,1,7-9,12-13H2,2-3H3

InChIKey

WAMANGVSGOBEEJ-UHFFFAOYSA-N

Compound name

3,7-dimethyloct-7-enyl benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 260.17764 Da
Monoisotopic Mass: 5.7
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]+	261.18492	165.2
[M+Na]+	283.16686	175.7
[M+NH4]+	278.21146	172.1
[M+K]+	299.14080	169.0
[M-H]-	259.17036	166.2
[M+Na-2H]-	281.15231	169.7
[M]+	260.17709	166.8
[M]-	260.17819	166.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe