CID 15095165

80257-12-1

Structural Information

Molecular Formula

C₇H₃BrCl₂O₂

SMILES

C1=CC(=C(C(=C1Cl)C(=O)O)Cl)Br

InChI

InChI=1S/C7H3BrCl2O2/c8-3-1-2-4(9)5(6(3)10)7(11)12/h1-2H,(H,11,12)

InChIKey

UPXIKFYPSUMMSP-UHFFFAOYSA-N

Compound name

3-bromo-2,6-dichlorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 267.86935 Da
Monoisotopic Mass: 3.4
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]+	268.87663	137.8
[M+Na]+	290.85857	152.8
[M-H]-	266.86207	143.2
[M+NH4]+	285.90317	159.2
[M+K]+	306.83251	138.8
[M+H-H2O]+	250.86661	140.5
[M+HCOO]-	312.86755	149.5
[M+CH3COO]-	326.88320	188.9
[M+Na-2H]-	288.84402	143.6
[M]+	267.86880	158.9
[M]-	267.86990	158.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe