CID 10464477

3-(3-methylphenyl)propionaldehyde

Structural Information

Molecular Formula

C₁₀H₁₂O

SMILES

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

InChI

InChI=1S/C10H12O/c1-9-4-2-5-10(8-9)6-3-7-11/h2,4-5,7-8H,3,6H2,1H3

InChIKey

MRAFYMRFDJVPRW-UHFFFAOYSA-N

Compound name

3-(3-methylphenyl)propanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95
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]+	149.096096	129.4
[M+Na]+	171.078038	137.7
[M-H]-	147.081544	133.3
[M+NH4]+	166.122643	151.1
[M+K]+	187.051978	135.6
[M+H-H2O]+	131.086080	124.1
[M+HCOO]-	193.087021	154.2
[M+CH3COO]-	207.102671	176.7
[M+Na-2H]-	169.063486	136.6
[M]+	148.08827142	130.9
[M]-	148.08936858	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe