CID 152671

2-acetylbenzaldehyde

Structural Information

Molecular Formula

C₉H₈O₂

SMILES

CC(=O)C1=CC=CC=C1C=O

InChI

InChI=1S/C9H8O2/c1-7(11)9-5-3-2-4-8(9)6-10/h2-6H,1H3

InChIKey

VDEAMZDXUCYOQJ-UHFFFAOYSA-N

Compound name

2-acetylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 768
Patents: 148.05243 Da
Monoisotopic Mass: 0.9
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	126.7
[M+Na]+	171.041648	135.4
[M-H]-	147.045154	130.9
[M+NH4]+	166.086253	148.2
[M+K]+	187.015588	133.9
[M+H-H2O]+	131.049690	121.5
[M+HCOO]-	193.050631	151.3
[M+CH3COO]-	207.066281	175.5
[M+Na-2H]-	169.027096	133.2
[M]+	148.05188142	127.9
[M]-	148.05297858	127.9

Literature stripe

literature stripe

Patent stripe

patents stripe