CID 95969

2079-53-0

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

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

InChI

InChI=1S/C11H12O2/c1-3-8-13-11-6-4-10(5-7-11)9(2)12/h3-7H,1,8H2,2H3

InChIKey

BLAHXQHYMANQBP-UHFFFAOYSA-N

Compound name

1-(4-prop-2-enoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 176.08372 Da
Monoisotopic Mass: 2.4
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]+	177.090996	136.2
[M+Na]+	199.072938	144.1
[M-H]-	175.076444	140.0
[M+NH4]+	194.117543	156.6
[M+K]+	215.046878	142.1
[M+H-H2O]+	159.080980	130.6
[M+HCOO]-	221.081921	160.1
[M+CH3COO]-	235.097571	181.6
[M+Na-2H]-	197.058386	141.6
[M]+	176.08317142	138.2
[M]-	176.08426858	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe