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: 472
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]+	207.13796	146.9
[M+Na]+	229.11990	153.8
[M-H]-	205.12340	150.1
[M+NH4]+	224.16450	166.1
[M+K]+	245.09384	151.4
[M+H-H2O]+	189.12794	140.6
[M+HCOO]-	251.12888	170.9
[M+CH3COO]-	265.14453	187.7
[M+Na-2H]-	227.10535	152.3
[M]+	206.13013	150.9
[M]-	206.13123	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe