CID 488778

Chembl306169

Structural Information

Molecular Formula

C₁₇H₁₀Br₂FN₅

SMILES

C1=CC(=CC=C1C#N)NC2=NC=CC(=N2)NC3=C(C=C(C=C3Br)Br)F

InChI

InChI=1S/C17H10Br2FN5/c18-11-7-13(19)16(14(20)8-11)24-15-5-6-22-17(25-15)23-12-3-1-10(9-21)2-4-12/h1-8H,(H2,22,23,24,25)

InChIKey

PDYUNKWBACMPGR-UHFFFAOYSA-N

Compound name

4-[[4-(2,4-dibromo-6-fluoroanilino)pyrimidin-2-yl]amino]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 71
Patents: 460.9287 Da
Monoisotopic Mass: 5.2
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]+	461.93598	168.8
[M+Na]+	483.91792	179.6
[M-H]-	459.92142	172.3
[M+NH4]+	478.96252	177.9
[M+K]+	499.89186	161.6
[M+H-H2O]+	443.92596	166.0
[M+HCOO]-	505.92690	184.1
[M+CH3COO]-	519.94255	177.8
[M+Na-2H]-	481.90337	173.8
[M]+	460.92815	192.8
[M]-	460.92925	192.8

Literature stripe

literature stripe

Patent stripe

patents stripe