CID 4683145

893743-94-7

Structural Information

Molecular Formula

C₁₂H₉BrO₄

SMILES

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

InChI

InChI=1S/C12H9BrO4/c13-8-2-1-3-9(6-8)16-7-10-4-5-11(17-10)12(14)15/h1-6H,7H2,(H,14,15)

InChIKey

VFNLEKRTYGTCFC-UHFFFAOYSA-N

Compound name

5-[(3-bromophenoxy)methyl]furan-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 295.9684 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]+	296.975676	157.9
[M+Na]+	318.957618	169.2
[M-H]-	294.961124	166.9
[M+NH4]+	314.002223	176.6
[M+K]+	334.931558	159.7
[M+H-H2O]+	278.965660	157.7
[M+HCOO]-	340.966601	178.7
[M+CH3COO]-	354.982251	193.6
[M+Na-2H]-	316.943066	163.0
[M]+	295.96785142	179.3
[M]-	295.96894858	179.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe