CID 214347

Dapivirine

Structural Information

Molecular Formula

C₂₀H₁₉N₅

SMILES

CC1=CC(=C(C(=C1)C)NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C

InChI

InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)

InChIKey

ILAYIAGXTHKHNT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 230
References: 3809
Patents: 329.16403 Da
Monoisotopic Mass: 4.8
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]+	330.17131	185.4
[M+Na]+	352.15325	200.3
[M+NH4]+	347.19785	189.5
[M+K]+	368.12719	188.2
[M-H]-	328.15675	184.8
[M+Na-2H]-	350.13870	192.6
[M]+	329.16348	186.7
[M]-	329.16458	186.7

Literature stripe

literature stripe

Patent stripe

patents stripe