CID 45480500

4-bromo-6-fluoroisoquinolin-1(2h)-one

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1F)C(=CNC2=O)Br

InChI

InChI=1S/C9H5BrFNO/c10-8-4-12-9(13)6-2-1-5(11)3-7(6)8/h1-4H,(H,12,13)

InChIKey

LLHQSKGXDXYXJD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 240.95386 Da
Monoisotopic Mass: 1.8
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]+	241.96114	141.7
[M+Na]+	263.94308	146.7
[M+NH4]+	258.98768	146.5
[M+K]+	279.91702	145.7
[M-H]-	239.94658	141.3
[M+Na-2H]-	261.92853	145.3
[M]+	240.95331	141.1
[M]-	240.95441	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe