CID 11891

2,5-dibromobenzoic acid

Structural Information

Molecular Formula

C₇H₄Br₂O₂

SMILES

C1=CC(=C(C=C1Br)C(=O)O)Br

InChI

InChI=1S/C7H4Br2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)

InChIKey

SQQKOTVDGCJJKI-UHFFFAOYSA-N

Compound name

2,5-dibromobenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 577
Patents: 277.8578 Da
Monoisotopic Mass: 3.7
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]+	278.86508	134.6
[M+Na]+	300.84702	145.8
[M-H]-	276.85052	140.7
[M+NH4]+	295.89162	153.9
[M+K]+	316.82096	130.6
[M+H-H2O]+	260.85506	143.0
[M+HCOO]-	322.85600	150.1
[M+CH3COO]-	336.87165	198.1
[M+Na-2H]-	298.83247	141.5
[M]+	277.85725	168.1
[M]-	277.85835	168.1

Literature stripe

literature stripe

Patent stripe

patents stripe