CID 13797308

107737-97-3

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

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

InChI

InChI=1S/C12H16O/c1-10-5-4-6-11(7-10)8-12(2,3)9-13/h4-7,9H,8H2,1-3H3

InChIKey

OZGQYEVKWKGACN-UHFFFAOYSA-N

Compound name

2,2-dimethyl-3-(3-methylphenyl)propanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 80
Patents: 176.12012 Da
Monoisotopic Mass: 2.9
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	138.6
[M+Na]+	199.109338	146.5
[M-H]-	175.112844	142.4
[M+NH4]+	194.153943	159.3
[M+K]+	215.083278	144.3
[M+H-H2O]+	159.117380	133.5
[M+HCOO]-	221.118321	161.1
[M+CH3COO]-	235.133971	183.1
[M+Na-2H]-	197.094786	145.3
[M]+	176.11957142	140.3
[M]-	176.12066858	140.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe