CID 21889826

7-fluoro-6-methoxyisoquinolin-1(2h)-one

Structural Information

Molecular Formula

C₁₀H₈FNO₂

SMILES

COC1=C(C=C2C(=C1)C=CNC2=O)F

InChI

InChI=1S/C10H8FNO2/c1-14-9-4-6-2-3-12-10(13)7(6)5-8(9)11/h2-5H,1H3,(H,12,13)

InChIKey

MNYLLSMVYDGHNO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 152
Patents: 193.05391 Da
Monoisotopic Mass: 1.4
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]+	194.06119	135.5
[M+Na]+	216.04313	146.6
[M-H]-	192.04663	137.0
[M+NH4]+	211.08773	154.7
[M+K]+	232.01707	142.6
[M+H-H2O]+	176.05117	128.4
[M+HCOO]-	238.05211	156.4
[M+CH3COO]-	252.06776	181.2
[M+Na-2H]-	214.02858	143.3
[M]+	193.05336	135.5
[M]-	193.05446	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe