CID 577966

3'-hexyloxyacetophenone

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

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

InChI

InChI=1S/C14H20O2/c1-3-4-5-6-10-16-14-9-7-8-13(11-14)12(2)15/h7-9,11H,3-6,10H2,1-2H3

InChIKey

PZHLAKHVPWDONN-UHFFFAOYSA-N

Compound name

1-(3-hexoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 220.14633 Da
Monoisotopic Mass: 4.2
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]+	221.153606	152.0
[M+Na]+	243.135548	158.2
[M-H]-	219.139054	155.1
[M+NH4]+	238.180153	170.6
[M+K]+	259.109488	156.0
[M+H-H2O]+	203.143590	145.5
[M+HCOO]-	265.144531	174.6
[M+CH3COO]-	279.160181	191.6
[M+Na-2H]-	241.120996	155.6
[M]+	220.14578142	155.7
[M]-	220.14687858	155.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe