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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.10304 169.4
[M+Na]+ 334.08498 178.5
[M-H]- 310.08848 174.6
[M+NH4]+ 329.12958 183.8
[M+K]+ 350.05892 173.4
[M+H-H2O]+ 294.09302 159.8
[M+HCOO]- 356.09396 186.9
[M+CH3COO]- 370.10961 208.3
[M+Na-2H]- 332.07043 171.2
[M]+ 311.09521 168.7
[M]- 311.09631 168.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.