CID 109246

2-(ar-ethylphenyl)butyraldehyde

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

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

InChI

InChI=1S/C12H16O/c1-3-10-6-5-7-12(8-10)11(4-2)9-13/h5-9,11H,3-4H2,1-2H3

InChIKey

MNQKBKLEKUBHOG-UHFFFAOYSA-N

Compound name

2-(3-ethylphenyl)butanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 176.12012 Da
Monoisotopic Mass: 3.0
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]+	177.12740	139.1
[M+Na]+	199.10934	146.2
[M-H]-	175.11284	142.7
[M+NH4]+	194.15394	159.6
[M+K]+	215.08328	144.1
[M+H-H2O]+	159.11738	133.4
[M+HCOO]-	221.11832	162.2
[M+CH3COO]-	235.13397	183.6
[M+Na-2H]-	197.09479	143.9
[M]+	176.11957	140.6
[M]-	176.12067	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe