CID 2757202

3-butoxybenzaldehyde

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

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

InChI

InChI=1S/C11H14O2/c1-2-3-7-13-11-6-4-5-10(8-11)9-12/h4-6,8-9H,2-3,7H2,1H3

InChIKey

YESCIRFCEGIMED-UHFFFAOYSA-N

Compound name

3-butoxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 302
Patents: 178.09938 Da
Monoisotopic Mass: 2.8
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	138.4
[M+Na]+	201.08860	151.6
[M+NH4]+	196.13320	147.0
[M+K]+	217.06254	144.1
[M-H]-	177.09210	140.6
[M+Na-2H]-	199.07405	145.6
[M]+	178.09883	140.9
[M]-	178.09993	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe