CID 487998

Chembl91200

Structural Information

Molecular Formula

C₁₃H₁₁BrO₄

SMILES

CC(=O)OCC1C=C(C(=O)O1)C2=CC=C(C=C2)Br

InChI

InChI=1S/C13H11BrO4/c1-8(15)17-7-11-6-12(13(16)18-11)9-2-4-10(14)5-3-9/h2-6,11H,7H2,1H3

InChIKey

XZRNATZEECEZKA-UHFFFAOYSA-N

Compound name

[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 309.98407 Da
Monoisotopic Mass: 2.5
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]+	310.99135	161.6
[M+Na]+	332.97329	173.3
[M-H]-	308.97679	171.8
[M+NH4]+	328.01789	180.7
[M+K]+	348.94723	164.0
[M+H-H2O]+	292.98133	161.4
[M+HCOO]-	354.98227	182.4
[M+CH3COO]-	368.99792	198.9
[M+Na-2H]-	330.95874	165.3
[M]+	309.98352	183.5
[M]-	309.98462	183.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.