CID 106521

(4-ethylphenyl)acetaldehyde

Structural Information

Molecular Formula

C₁₀H₁₂O

SMILES

CCC1=CC=C(C=C1)CC=O

InChI

InChI=1S/C10H12O/c1-2-9-3-5-10(6-4-9)7-8-11/h3-6,8H,2,7H2,1H3

InChIKey

PWBRLMKOCGLZAH-UHFFFAOYSA-N

Compound name

2-(4-ethylphenyl)acetaldehyde

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 170
Patents: 148.08882 Da
Monoisotopic Mass: 2.1
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

No literature data available for this compound.

Patent stripe

patents stripe