CID 105767

2-methyl-4-tert-butylphenoxyacetaldehyde

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

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

InChI

InChI=1S/C13H18O2/c1-10-9-11(13(2,3)4)5-6-12(10)15-8-7-14/h5-7,9H,8H2,1-4H3

InChIKey

FNNIBABFMNWSRX-UHFFFAOYSA-N

Compound name

2-(4-tert-butyl-2-methylphenoxy)acetaldehyde

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 16
Patents: 206.13068 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]+	207.137956	146.0
[M+Na]+	229.119898	154.5
[M-H]-	205.123404	150.1
[M+NH4]+	224.164503	165.9
[M+K]+	245.093838	152.6
[M+H-H2O]+	189.127940	140.8
[M+HCOO]-	251.128881	168.5
[M+CH3COO]-	265.144531	188.6
[M+Na-2H]-	227.105346	151.6
[M]+	206.13013142	149.9
[M]-	206.13122858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe