CID 175272

Benzeneacetaldehyde, 3-methyl-

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: 373
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	124.7
[M+Na]+	157.06239	133.4
[M-H]-	133.06589	128.7
[M+NH4]+	152.10699	146.9
[M+K]+	173.03633	131.6
[M+H-H2O]+	117.07043	119.5
[M+HCOO]-	179.07137	149.8
[M+CH3COO]-	193.08702	173.6
[M+Na-2H]-	155.04784	132.4
[M]+	134.07262	125.8
[M]-	134.07372	125.8

Literature stripe

literature stripe

Patent stripe

patents stripe