CID 75767

4-octanoylphenol

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

CCCCCCCC(=O)C1=CC=C(C=C1)O

InChI

InChI=1S/C14H20O2/c1-2-3-4-5-6-7-14(16)12-8-10-13(15)11-9-12/h8-11,15H,2-7H2,1H3

InChIKey

GPDYSJOGSNWMDZ-UHFFFAOYSA-N

Compound name

1-(4-hydroxyphenyl)octan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 122
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]+	221.15361	152.6
[M+Na]+	243.13555	158.4
[M-H]-	219.13905	154.3
[M+NH4]+	238.18015	170.5
[M+K]+	259.10949	155.3
[M+H-H2O]+	203.14359	146.4
[M+HCOO]-	265.14453	173.7
[M+CH3COO]-	279.16018	188.9
[M+Na-2H]-	241.12100	155.7
[M]+	220.14578	154.4
[M]-	220.14688	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe