CID 16451540

890646-68-1

Structural Information

Molecular Formula

C₁₀H₇BrO₄

SMILES

C1C(OC(=O)C2=C1C=CC(=C2)Br)C(=O)O

InChI

InChI=1S/C10H7BrO4/c11-6-2-1-5-3-8(9(12)13)15-10(14)7(5)4-6/h1-2,4,8H,3H2,(H,12,13)

InChIKey

FXGQGTHAFDDSSM-UHFFFAOYSA-N

Compound name

7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 269.95276 Da
Monoisotopic Mass: 2.1
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]+	270.96004	144.8
[M+Na]+	292.94198	147.9
[M+NH4]+	287.98658	148.9
[M+K]+	308.91592	149.4
[M-H]-	268.94548	145.6
[M+Na-2H]-	290.92743	146.0
[M]+	269.95221	144.1
[M]-	269.95331	144.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.