CID 62604572

3-mesitylpropanal

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

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

InChI

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

InChIKey

ZKIPEUIKAACMKE-UHFFFAOYSA-N

Compound name

3-(2,4,6-trimethylphenyl)propanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
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	138.8
[M+Na]+	199.10934	153.0
[M+NH4]+	194.15394	147.8
[M+K]+	215.08328	145.2
[M-H]-	175.11284	141.6
[M+Na-2H]-	197.09479	145.8
[M]+	176.11957	141.7
[M]-	176.12067	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe