CID 580500

402745-78-2

Structural Information

Molecular Formula

C₁₆H₁₈O₄

SMILES

CCC(C)C1=CC=C(C=C1)OCC2=CC=C(O2)C(=O)O

InChI

InChI=1S/C16H18O4/c1-3-11(2)12-4-6-13(7-5-12)19-10-14-8-9-15(20-14)16(17)18/h4-9,11H,3,10H2,1-2H3,(H,17,18)

InChIKey

FAKSOKPXLBLQNV-UHFFFAOYSA-N

Compound name

5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 274.1205 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]+	275.127776	163.4
[M+Na]+	297.109718	170.0
[M-H]-	273.113224	169.7
[M+NH4]+	292.154323	179.3
[M+K]+	313.083658	168.6
[M+H-H2O]+	257.117760	156.8
[M+HCOO]-	319.118701	184.5
[M+CH3COO]-	333.134351	196.8
[M+Na-2H]-	295.095166	164.6
[M]+	274.11995142	167.3
[M]-	274.12104858	167.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.