CID 28296164

4-(3,4-dimethylphenyl)butanal

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

CC1=C(C=C(C=C1)CCCC=O)C

InChI

InChI=1S/C12H16O/c1-10-6-7-12(9-11(10)2)5-3-4-8-13/h6-9H,3-5H2,1-2H3

InChIKey

KPQWIOUGNJXDRY-UHFFFAOYSA-N

Compound name

4-(3,4-dimethylphenyl)butanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 176.12012 Da
Monoisotopic Mass: 2.7
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	139.2
[M+Na]+	199.10934	153.1
[M+NH4]+	194.15394	148.3
[M+K]+	215.08328	145.1
[M-H]-	175.11284	142.0
[M+Na-2H]-	197.09479	146.4
[M]+	176.11957	142.1
[M]-	176.12067	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe