CID 735526

3-bromo-4,5-dimethoxybenzonitrile

Structural Information

Molecular Formula

C₉H₈BrNO₂

SMILES

COC1=C(C(=CC(=C1)C#N)Br)OC

InChI

InChI=1S/C9H8BrNO2/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-4H,1-2H3

InChIKey

PTCVIEQABWPBTA-UHFFFAOYSA-N

Compound name

3-bromo-4,5-dimethoxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 240.97385 Da
Monoisotopic Mass: 2.3
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]+	241.98113	141.5
[M+Na]+	263.96307	146.0
[M+NH4]+	259.00767	143.6
[M+K]+	279.93701	142.8
[M-H]-	239.96657	136.0
[M+Na-2H]-	261.94852	143.2
[M]+	240.97330	138.9
[M]-	240.97440	138.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe