CID 58484706

Methyl 4-bromo-2-cyanobenzoate

Structural Information

Molecular Formula

C₉H₆BrNO₂

SMILES

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

InChI

InChI=1S/C9H6BrNO2/c1-13-9(12)8-3-2-7(10)4-6(8)5-11/h2-4H,1H3

InChIKey

APAVVMSHHACFQV-UHFFFAOYSA-N

Compound name

methyl 4-bromo-2-cyanobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 238.95819 Da
Monoisotopic Mass: 2.2
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	140.8
[M+Na]+	261.94741	144.8
[M+NH4]+	256.99201	142.6
[M+K]+	277.92135	142.0
[M-H]-	237.95091	134.9
[M+Na-2H]-	259.93286	142.3
[M]+	238.95764	137.9
[M]-	238.95874	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe