CID 578426

4'-hydroxyheptanophenone

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

CCCCCCC(=O)C1=CC=C(C=C1)O

InChI

InChI=1S/C13H18O2/c1-2-3-4-5-6-13(15)11-7-9-12(14)10-8-11/h7-10,14H,2-6H2,1H3

InChIKey

MAZPQHJYGKZQEA-UHFFFAOYSA-N

Compound name

1-(4-hydroxyphenyl)heptan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 30
Patents: 206.13068 Da
Monoisotopic Mass: 3.7
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	147.9
[M+Na]+	229.119898	154.2
[M-H]-	205.123404	149.8
[M+NH4]+	224.164503	166.4
[M+K]+	245.093838	151.3
[M+H-H2O]+	189.127940	142.0
[M+HCOO]-	251.128881	169.4
[M+CH3COO]-	265.144531	185.9
[M+Na-2H]-	227.105346	151.6
[M]+	206.13013142	149.4
[M]-	206.13122858	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe