CID 84708014

1207448-48-3

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

COC1=CC2=C(C=C1)C(=CNC2=O)Br

InChI

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

InChIKey

IUIGIHBFESJYRB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 252.97385 Da
Monoisotopic Mass: 1.7
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]+	253.981126	142.8
[M+Na]+	275.963068	156.3
[M-H]-	251.966574	148.1
[M+NH4]+	271.007673	163.1
[M+K]+	291.937008	144.5
[M+H-H2O]+	235.971110	142.8
[M+HCOO]-	297.972051	162.3
[M+CH3COO]-	311.987701	188.7
[M+Na-2H]-	273.948516	152.0
[M]+	252.97330142	162.4
[M]-	252.97439858	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe