CID 3672296

2-phenylpropanedial

Structural Information

Molecular Formula

C₉H₈O₂

SMILES

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

InChI

InChI=1S/C9H8O2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-7,9H

InChIKey

PGTSKBVCLZBQFK-UHFFFAOYSA-N

Compound name

2-phenylpropanedial

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 589
Patents: 148.05243 Da
Monoisotopic Mass: 1.1
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]+	149.059706	127.8
[M+Na]+	171.041648	135.5
[M-H]-	147.045154	131.5
[M+NH4]+	166.086253	148.9
[M+K]+	187.015588	134.0
[M+H-H2O]+	131.049690	122.2
[M+HCOO]-	193.050631	152.3
[M+CH3COO]-	207.066281	174.4
[M+Na-2H]-	169.027096	134.9
[M]+	148.05188142	128.6
[M]-	148.05297858	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe