CID 592471

3-butoxy-4-methoxybenzaldehyde

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CCCCOC1=C(C=CC(=C1)C=O)OC

InChI

InChI=1S/C12H16O3/c1-3-4-7-15-12-8-10(9-13)5-6-11(12)14-2/h5-6,8-9H,3-4,7H2,1-2H3

InChIKey

CSSRHTDXZIBTMI-UHFFFAOYSA-N

Compound name

3-butoxy-4-methoxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 239
Patents: 208.10994 Da
Monoisotopic Mass: 2.5
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]+	209.11722	145.6
[M+Na]+	231.09916	158.4
[M+NH4]+	226.14376	153.4
[M+K]+	247.07310	151.5
[M-H]-	207.10266	147.3
[M+Na-2H]-	229.08461	151.8
[M]+	208.10939	147.9
[M]-	208.11049	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe