CID 175272

72927-80-1

Structural Information

Molecular Formula

C₉H₁₀O

SMILES

CC1=CC(=CC=C1)CC=O

InChI

InChI=1S/C9H10O/c1-8-3-2-4-9(7-8)5-6-10/h2-4,6-7H,5H2,1H3

InChIKey

YGHDVPXYUQDBER-UHFFFAOYSA-N

Compound name

2-(3-methylphenyl)acetaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 313
Patents: 134.07317 Da
Monoisotopic Mass: 1.9
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]+	135.08045	126.1
[M+Na]+	157.06239	140.2
[M+NH4]+	152.10699	135.6
[M+K]+	173.03633	132.7
[M-H]-	133.06589	129.0
[M+Na-2H]-	155.04784	134.3
[M]+	134.07262	129.0
[M]-	134.07372	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe