CID 53417278

3-(2,2-dimethylpropoxy)benzaldehyde

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CC(C)(C)COC1=CC=CC(=C1)C=O

InChI

InChI=1S/C12H16O2/c1-12(2,3)9-14-11-6-4-5-10(7-11)8-13/h4-8H,9H2,1-3H3

InChIKey

HQYLNKMRHHMXQQ-UHFFFAOYSA-N

Compound name

3-(2,2-dimethylpropoxy)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 192.11504 Da
Monoisotopic Mass: 3.5
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]+	193.12232	143.2
[M+Na]+	215.10426	155.8
[M+NH4]+	210.14886	151.4
[M+K]+	231.07820	149.4
[M-H]-	191.10776	144.7
[M+Na-2H]-	213.08971	150.0
[M]+	192.11449	145.5
[M]-	192.11559	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe