CID 249810

4-isobutoxybenzaldehyde

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

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

InChI

InChI=1S/C11H14O2/c1-9(2)8-13-11-5-3-10(7-12)4-6-11/h3-7,9H,8H2,1-2H3

InChIKey

PWASYRSZCSTUIW-UHFFFAOYSA-N

Compound name

4-(2-methylpropoxy)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 227
Patents: 178.09938 Da
Monoisotopic Mass: 3.1
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]+	179.10666	138.5
[M+Na]+	201.08860	151.3
[M+NH4]+	196.13320	147.0
[M+K]+	217.06254	144.7
[M-H]-	177.09210	140.5
[M+Na-2H]-	199.07405	145.3
[M]+	178.09883	140.9
[M]-	178.09993	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe