CID 5139790

3-(dodecyloxy)benzaldehyde

Structural Information

Molecular Formula

C₁₉H₃₀O₂

SMILES

CCCCCCCCCCCCOC1=CC=CC(=C1)C=O

InChI

InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-11-15-21-19-14-12-13-18(16-19)17-20/h12-14,16-17H,2-11,15H2,1H3

InChIKey

OPAUXNAJLZOJBK-UHFFFAOYSA-N

Compound name

3-dodecoxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 290.22458 Da
Monoisotopic Mass: 6.9
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]+	291.231856	174.6
[M+Na]+	313.213798	178.9
[M-H]-	289.217304	176.6
[M+NH4]+	308.258403	190.4
[M+K]+	329.187738	175.0
[M+H-H2O]+	273.221840	167.0
[M+HCOO]-	335.222781	196.5
[M+CH3COO]-	349.238431	205.8
[M+Na-2H]-	311.199246	176.7
[M]+	290.22403142	180.8
[M]-	290.22512858	180.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe