CID 169452183

Chembl5419392

Structural Information

Molecular Formula

C₁₆H₁₃FN₄O

SMILES

C1=CC(=C(N=C1)NCC2=C(C=C(C=C2)F)O)C3=NC=NC=C3

InChI

InChI=1S/C16H13FN4O/c17-12-4-3-11(15(22)8-12)9-20-16-13(2-1-6-19-16)14-5-7-18-10-21-14/h1-8,10,22H,9H2,(H,19,20)

InChIKey

GEXFOIODJDMVND-UHFFFAOYSA-N

Compound name

5-fluoro-2-[[(3-pyrimidin-4-ylpyridin-2-yl)amino]methyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 296.10733 Da
Monoisotopic Mass: 2.4
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]+	297.11461	167.7
[M+Na]+	319.09655	176.2
[M-H]-	295.10005	171.1
[M+NH4]+	314.14115	177.4
[M+K]+	335.07049	169.2
[M+H-H2O]+	279.10459	155.7
[M+HCOO]-	341.10553	187.1
[M+CH3COO]-	355.12118	177.6
[M+Na-2H]-	317.08200	174.6
[M]+	296.10678	165.2
[M]-	296.10788	165.2

Literature stripe

literature stripe

Patent stripe

patents stripe