CID 137656354

Chembl4106221

Structural Information

Molecular Formula

C₂₂H₁₆FN₅O

SMILES

C1=CC(=CC(=C1)C2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC=NC=C4)C5=CN=CN5O

InChI

InChI=1S/C22H16FN5O/c23-18-6-2-5-17-20(18)21(24)27-22(17,15-7-9-25-10-8-15)16-4-1-3-14(11-16)19-12-26-13-28(19)29/h1-13,29H,(H2,24,27)

InChIKey

NHOIYRIYXINORZ-UHFFFAOYSA-N

Compound name

7-fluoro-3-[3-(3-hydroxyimidazol-4-yl)phenyl]-3-pyridin-4-ylisoindol-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 385.13388 Da
Monoisotopic Mass: 2.5
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]+	386.141156	188.4
[M+Na]+	408.123098	199.4
[M-H]-	384.126604	196.2
[M+NH4]+	403.167703	199.6
[M+K]+	424.097038	190.7
[M+H-H2O]+	368.131140	176.1
[M+HCOO]-	430.132081	206.7
[M+CH3COO]-	444.147731	198.1
[M+Na-2H]-	406.108546	190.0
[M]+	385.13333142	187.2
[M]-	385.13442858	187.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.