CID 165412693

Dn02

Structural Information

Molecular Formula

C₂₂H₂₄FN₃O₃

SMILES

CN1C=C(C2=C(C1=O)C=C(C=C2)F)C3=C(C=C(C=C3OC)CN4CC(C4)N)OC

InChI

InChI=1S/C22H24FN3O3/c1-25-12-18(16-5-4-14(23)8-17(16)22(25)27)21-19(28-2)6-13(7-20(21)29-3)9-26-10-15(24)11-26/h4-8,12,15H,9-11,24H2,1-3H3

InChIKey

CFUSHHQUUUZFAG-UHFFFAOYSA-N

Compound name

4-[4-[(3-aminoazetidin-1-yl)methyl]-2,6-dimethoxyphenyl]-7-fluoro-2-methylisoquinolin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 397.18018 Da
Monoisotopic Mass: 1.5
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]+	398.187456	199.8
[M+Na]+	420.169398	208.3
[M-H]-	396.172904	206.1
[M+NH4]+	415.214003	202.9
[M+K]+	436.143338	205.9
[M+H-H2O]+	380.177440	182.2
[M+HCOO]-	442.178381	216.0
[M+CH3COO]-	456.194031	231.5
[M+Na-2H]-	418.154846	198.6
[M]+	397.17963142	210.5
[M]-	397.18072858	210.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.