CID 118179

34687-42-8

Structural Information

Molecular Formula

C₁₂H₂₀O

SMILES

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

InChI

InChI=1S/C12H20O/c1-5-12(4,9-10-13)8-6-7-11(2)3/h5,7,10H,1,6,8-9H2,2-4H3

InChIKey

PMJQBPUSPGTQQL-UHFFFAOYSA-N

Compound name

3-ethenyl-3,7-dimethyloct-6-enal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1
Patents: 180.15141 Da
Monoisotopic Mass: 3.6
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]+	181.158686	144.2
[M+Na]+	203.140628	150.3
[M-H]-	179.144134	144.1
[M+NH4]+	198.185233	164.6
[M+K]+	219.114568	148.0
[M+H-H2O]+	163.148670	139.9
[M+HCOO]-	225.149611	164.4
[M+CH3COO]-	239.165261	185.0
[M+Na-2H]-	201.126076	147.8
[M]+	180.15086142	146.0
[M]-	180.15195858	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe