CID 13737

Xenbucin

Structural Information

Molecular Formula

C₁₆H₁₆O₂

SMILES

CCC(C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)O

InChI

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

InChIKey

IYEPZNKOJZOGJG-UHFFFAOYSA-N

Compound name

2-(4-phenylphenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4420
Patents: 240.11504 Da
Monoisotopic Mass: 3.9
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	155.0
[M+Na]+	263.10426	160.9
[M-H]-	239.10776	160.1
[M+NH4]+	258.14886	171.4
[M+K]+	279.07820	157.1
[M+H-H2O]+	223.11230	147.8
[M+HCOO]-	285.11324	175.8
[M+CH3COO]-	299.12889	191.5
[M+Na-2H]-	261.08971	158.4
[M]+	240.11449	154.2
[M]-	240.11559	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe