CID 510451

Chembl41815

Structural Information

Molecular Formula

C₁₈H₁₄FNO₃

SMILES

CN1C(=O)C(C2=CC=CC=C2C1=O)CC(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C18H14FNO3/c1-20-17(22)14-5-3-2-4-13(14)15(18(20)23)10-16(21)11-6-8-12(19)9-7-11/h2-9,15H,10H2,1H3

InChIKey

CMTZKBGGUDQUGR-UHFFFAOYSA-N

Compound name

4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methyl-4H-isoquinoline-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 311.09576 Da
Monoisotopic Mass: 2.3
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]+	312.103036	169.4
[M+Na]+	334.084978	178.5
[M-H]-	310.088484	174.6
[M+NH4]+	329.129583	183.8
[M+K]+	350.058918	173.4
[M+H-H2O]+	294.093020	159.8
[M+HCOO]-	356.093961	186.9
[M+CH3COO]-	370.109611	208.3
[M+Na-2H]-	332.070426	171.2
[M]+	311.09521142	168.7
[M]-	311.09630858	168.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.