CID 78880

Prenyl heptanoate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCCCCC(=O)OCC=C(C)C

InChI

InChI=1S/C12H22O2/c1-4-5-6-7-8-12(13)14-10-9-11(2)3/h9H,4-8,10H2,1-3H3

InChIKey

KRSMRYMDTIADOD-UHFFFAOYSA-N

Compound name

3-methylbut-2-enyl heptanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 198.16199 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]+	199.169266	150.5
[M+Na]+	221.151208	155.6
[M-H]-	197.154714	150.0
[M+NH4]+	216.195813	170.1
[M+K]+	237.125148	154.5
[M+H-H2O]+	181.159250	145.2
[M+HCOO]-	243.160191	171.3
[M+CH3COO]-	257.175841	187.8
[M+Na-2H]-	219.136656	152.0
[M]+	198.16144142	154.2
[M]-	198.16253858	154.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.