CID 13391940

61260-02-4

Structural Information

Molecular Formula

C₁₆H₁₆O₂

SMILES

CCCC(=O)C1=CC=C(C=C1)OC2=CC=CC=C2

InChI

InChI=1S/C16H16O2/c1-2-6-16(17)13-9-11-15(12-10-13)18-14-7-4-3-5-8-14/h3-5,7-12H,2,6H2,1H3

InChIKey

XCJIHEHGZAKACB-UHFFFAOYSA-N

Compound name

1-(4-phenoxyphenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 240.11504 Da
Monoisotopic Mass: 4.0
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]+	241.12232	154.6
[M+Na]+	263.10426	161.2
[M-H]-	239.10776	161.1
[M+NH4]+	258.14886	171.8
[M+K]+	279.07820	157.9
[M+H-H2O]+	223.11230	147.0
[M+HCOO]-	285.11324	178.0
[M+CH3COO]-	299.12889	193.2
[M+Na-2H]-	261.08971	159.7
[M]+	240.11449	156.3
[M]-	240.11559	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe