CID 21942542

3-bromo-5-cyanobenzoic acid

Structural Information

Molecular Formula

C₈H₄BrNO₂

SMILES

C1=C(C=C(C=C1C(=O)O)Br)C#N

InChI

InChI=1S/C8H4BrNO2/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3H,(H,11,12)

InChIKey

QJJKUQVSSJSXLJ-UHFFFAOYSA-N

Compound name

3-bromo-5-cyanobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
Patents: 224.94254 Da
Monoisotopic Mass: 1.9
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]+	225.94982	137.9
[M+Na]+	247.93176	141.6
[M+NH4]+	242.97636	139.5
[M+K]+	263.90570	139.2
[M-H]-	223.93526	131.6
[M+Na-2H]-	245.91721	139.1
[M]+	224.94199	134.8
[M]-	224.94309	134.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe