CID 580501

74556-57-3

Structural Information

Molecular Formula

C₁₂H₉ClO₄

SMILES

C1=CC(=CC=C1OCC2=CC=C(O2)C(=O)O)Cl

InChI

InChI=1S/C12H9ClO4/c13-8-1-3-9(4-2-8)16-7-10-5-6-11(17-10)12(14)15/h1-6H,7H2,(H,14,15)

InChIKey

MPRKNOQRXNTZGV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 252.01894 Da
Monoisotopic Mass: 3.0
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]+	253.02622	150.8
[M+Na]+	275.00816	164.3
[M+NH4]+	270.05276	158.6
[M+K]+	290.98210	160.4
[M-H]-	251.01166	154.5
[M+Na-2H]-	272.99361	157.4
[M]+	252.01839	154.0
[M]-	252.01949	154.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.