CID 64812

Benzenepropanal, 4-methyl-

Structural Information

Molecular Formula

C₁₀H₁₂O

SMILES

CC1=CC=C(C=C1)CCC=O

InChI

InChI=1S/C10H12O/c1-9-4-6-10(7-5-9)3-2-8-11/h4-8H,2-3H2,1H3

InChIKey

ABGZWIFTZXUDGF-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)propanal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 306
Patents: 148.08882 Da
Monoisotopic Mass: 2.0
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]+	149.09610	129.4
[M+Na]+	171.07804	137.7
[M-H]-	147.08154	133.3
[M+NH4]+	166.12264	151.1
[M+K]+	187.05198	135.6
[M+H-H2O]+	131.08608	124.1
[M+HCOO]-	193.08702	154.2
[M+CH3COO]-	207.10267	176.7
[M+Na-2H]-	169.06349	136.6
[M]+	148.08827	130.9
[M]-	148.08937	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe