CID 57799485

4-bromo-2-(cyanomethyl)benzoic acid

Structural Information

Molecular Formula

C₉H₆BrNO₂

SMILES

C1=CC(=C(C=C1Br)CC#N)C(=O)O

InChI

InChI=1S/C9H6BrNO2/c10-7-1-2-8(9(12)13)6(5-7)3-4-11/h1-2,5H,3H2,(H,12,13)

InChIKey

CNICEBGPOTZLOV-UHFFFAOYSA-N

Compound name

4-bromo-2-(cyanomethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 238.95819 Da
Monoisotopic Mass: 1.8
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]+	239.96547	141.9
[M+Na]+	261.94741	145.5
[M+NH4]+	256.99201	143.5
[M+K]+	277.92135	142.9
[M-H]-	237.95091	135.6
[M+Na-2H]-	259.93286	142.9
[M]+	238.95764	138.8
[M]-	238.95874	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe