CID 16218066

870703-98-3

Structural Information

Molecular Formula

C₁₂H₉BrO₄

SMILES

C1=CC2=C(C=C1Br)C(=O)C(=CO2)CCC(=O)O

InChI

InChI=1S/C12H9BrO4/c13-8-2-3-10-9(5-8)12(16)7(6-17-10)1-4-11(14)15/h2-3,5-6H,1,4H2,(H,14,15)

InChIKey

ZMALAWNLBXZMLK-UHFFFAOYSA-N

Compound name

3-(6-bromo-4-oxochromen-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 295.9684 Da
Monoisotopic Mass: 2.0
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]+	296.97568	151.2
[M+Na]+	318.95762	155.6
[M+NH4]+	314.00222	155.1
[M+K]+	334.93156	156.2
[M-H]-	294.96112	152.3
[M+Na-2H]-	316.94307	153.5
[M]+	295.96785	150.9
[M]-	295.96895	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe