CID 62604572

19938-06-8

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: 5
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]+	177.127396	136.9
[M+Na]+	199.109338	146.3
[M-H]-	175.112844	141.2
[M+NH4]+	194.153943	158.2
[M+K]+	215.083278	143.7
[M+H-H2O]+	159.117380	131.7
[M+HCOO]-	221.118321	161.0
[M+CH3COO]-	235.133971	185.0
[M+Na-2H]-	197.094786	141.7
[M]+	176.11957142	139.9
[M]-	176.12066858	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe