CID 89644207

758710-73-5

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

COC1=C(C=C2C=CNC(=O)C2=C1)Br

InChI

InChI=1S/C10H8BrNO2/c1-14-9-5-7-6(4-8(9)11)2-3-12-10(7)13/h2-5H,1H3,(H,12,13)

InChIKey

AMNILIVRJMIOAX-UHFFFAOYSA-N

Compound name

6-bromo-7-methoxy-2H-isoquinolin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 252.97385 Da
Monoisotopic Mass: 2.0
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]+	253.98113	142.8
[M+Na]+	275.96307	156.3
[M-H]-	251.96657	148.1
[M+NH4]+	271.00767	163.1
[M+K]+	291.93701	144.5
[M+H-H2O]+	235.97111	142.8
[M+HCOO]-	297.97205	162.3
[M+CH3COO]-	311.98770	188.7
[M+Na-2H]-	273.94852	152.0
[M]+	252.97330	162.4
[M]-	252.97440	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe