CID 11521136

2-[4-(2-oxoethyl)phenyl]acetaldehyde

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

C1=CC(=CC=C1CC=O)CC=O

InChI

InChI=1S/C10H10O2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4,7-8H,5-6H2

InChIKey

UOPOVDXLQHCGPJ-UHFFFAOYSA-N

Compound name

2-[4-(2-oxoethyl)phenyl]acetaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 162.06808 Da
Monoisotopic Mass: 0.7
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]+	163.07536	131.3
[M+Na]+	185.05730	139.9
[M-H]-	161.06080	135.2
[M+NH4]+	180.10190	152.3
[M+K]+	201.03124	137.6
[M+H-H2O]+	145.06534	125.8
[M+HCOO]-	207.06628	156.5
[M+CH3COO]-	221.08193	177.8
[M+Na-2H]-	183.04275	138.5
[M]+	162.06753	133.5
[M]-	162.06863	133.5

Literature stripe

literature stripe

Patent stripe

patents stripe