CID 81586157

1508551-16-3

Structural Information

Molecular Formula

SMILES

C1CNC(=O)C2=C1C(=CC(=C2)Cl)Br

InChI

InChI=1S/C9H7BrClNO/c10-8-4-5(11)3-7-6(8)1-2-12-9(7)13/h3-4H,1-2H2,(H,12,13)

InChIKey

YJTCNFMDEZKMSO-UHFFFAOYSA-N

Compound name

5-bromo-7-chloro-3,4-dihydro-2H-isoquinolin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 258.93994 Da
Monoisotopic Mass: 2.6
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]+	259.947216	143.8
[M+Na]+	281.929158	157.1
[M-H]-	257.932664	148.5
[M+NH4]+	276.973763	164.7
[M+K]+	297.903098	143.4
[M+H-H2O]+	241.937200	145.0
[M+HCOO]-	303.938141	156.4
[M+CH3COO]-	317.953791	158.2
[M+Na-2H]-	279.914606	151.3
[M]+	258.93939142	160.9
[M]-	258.94048858	160.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe