CID 9904854

575474-82-7

Structural Information

Molecular Formula

C₁₆H₁₃FN₄O₂

SMILES

C1=CC(=CC(=C1)O)NC2=NC(=NC=C2F)NC3=CC(=CC=C3)O

InChI

InChI=1S/C16H13FN4O2/c17-14-9-18-16(20-11-4-2-6-13(23)8-11)21-15(14)19-10-3-1-5-12(22)7-10/h1-9,22-23H,(H2,18,19,20,21)

InChIKey

TVKGTSHBQZEFEE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 511
Patents: 312.10226 Da
Monoisotopic Mass: 3.3
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]+	313.109536	169.3
[M+Na]+	335.091478	177.3
[M-H]-	311.094984	173.3
[M+NH4]+	330.136083	179.0
[M+K]+	351.065418	170.7
[M+H-H2O]+	295.099520	158.3
[M+HCOO]-	357.100461	190.0
[M+CH3COO]-	371.116111	179.1
[M+Na-2H]-	333.076926	175.8
[M]+	312.10171142	165.9
[M]-	312.10280858	165.9

Literature stripe

literature stripe

Patent stripe

patents stripe