CID 67548212

2-bromo-5-(ethoxycarbonyl)benzoicacid

Structural Information

Molecular Formula

C₁₀H₉BrO₄

SMILES

CCOC(=O)C1=CC(=C(C=C1)Br)C(=O)O

InChI

InChI=1S/C10H9BrO4/c1-2-15-10(14)6-3-4-8(11)7(5-6)9(12)13/h3-5H,2H2,1H3,(H,12,13)

InChIKey

CUMJRUBPQVLERX-UHFFFAOYSA-N

Compound name

2-bromo-5-ethoxycarbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 271.9684 Da
Monoisotopic Mass: 2.4
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]+	272.97568	147.3
[M+Na]+	294.95762	149.4
[M+NH4]+	290.00222	150.3
[M+K]+	310.93156	151.2
[M-H]-	270.96112	145.9
[M+Na-2H]-	292.94307	148.9
[M]+	271.96785	145.8
[M]-	271.96895	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe