CID 522744

81038-44-0

Structural Information

Molecular Formula

C₉H₈BrNO₂

SMILES

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

InChI

InChI=1S/C9H8BrNO2/c1-13-8-5-6(2-3-11)4-7(10)9(8)12/h4-5,12H,2H2,1H3

InChIKey

VMARCRAWRNPBBQ-UHFFFAOYSA-N

Compound name

2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 240.97385 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]+	241.98113	142.6
[M+Na]+	263.96307	146.6
[M+NH4]+	259.00767	144.4
[M+K]+	279.93701	143.6
[M-H]-	239.96657	136.7
[M+Na-2H]-	261.94852	143.7
[M]+	240.97330	139.7
[M]-	240.97440	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe