CID 79816

4-(hexyloxy)benzaldehyde

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

CCCCCCOC1=CC=C(C=C1)C=O

InChI

InChI=1S/C13H18O2/c1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h6-9,11H,2-5,10H2,1H3

InChIKey

GWXUVWKBVROFDM-UHFFFAOYSA-N

Compound name

4-hexoxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 481
Patents: 206.13068 Da
Monoisotopic Mass: 3.8
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]+	207.137956	146.9
[M+Na]+	229.119898	153.8
[M-H]-	205.123404	150.1
[M+NH4]+	224.164503	166.1
[M+K]+	245.093838	151.4
[M+H-H2O]+	189.127940	140.6
[M+HCOO]-	251.128881	170.9
[M+CH3COO]-	265.144531	187.7
[M+Na-2H]-	227.105346	152.3
[M]+	206.13013142	150.9
[M]-	206.13122858	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe