CID 84700525

1784797-56-3

Structural Information

Molecular Formula

C₁₀H₈BrNO

SMILES

CC1=CC2=C(C=C1)C(=O)NC=C2Br

InChI

InChI=1S/C10H8BrNO/c1-6-2-3-7-8(4-6)9(11)5-12-10(7)13/h2-5H,1H3,(H,12,13)

InChIKey

ILRNCGNTDYWLOP-UHFFFAOYSA-N

Compound name

4-bromo-6-methyl-2H-isoquinolin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 236.97893 Da
Monoisotopic Mass: 2.1
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]+	237.98621	139.8
[M+Na]+	259.96815	145.6
[M+NH4]+	255.01275	145.3
[M+K]+	275.94209	144.6
[M-H]-	235.97165	140.8
[M+Na-2H]-	257.95360	144.2
[M]+	236.97838	139.8
[M]-	236.97948	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe