CID 86208

125109-84-4

Structural Information

Molecular Formula

C₁₃H₁₆O

SMILES

CC(CC=O)C1=CC(=CC=C1)C(=C)C

InChI

InChI=1S/C13H16O/c1-10(2)12-5-4-6-13(9-12)11(3)7-8-14/h4-6,8-9,11H,1,7H2,2-3H3

InChIKey

YYANKIXCOSAFMF-UHFFFAOYSA-N

Compound name

3-(3-prop-1-en-2-ylphenyl)butanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 10
Patents: 188.12012 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]+	189.12740	142.2
[M+Na]+	211.10934	149.0
[M-H]-	187.11284	145.7
[M+NH4]+	206.15394	162.0
[M+K]+	227.08328	146.4
[M+H-H2O]+	171.11738	136.5
[M+HCOO]-	233.11832	164.1
[M+CH3COO]-	247.13397	186.5
[M+Na-2H]-	209.09479	145.3
[M]+	188.11957	142.8
[M]-	188.12067	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe