CID 193962

Etravirine

Structural Information

Molecular Formula
C20H15BrN6O
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
InChIKey
PYGWGZALEOIKDF-UHFFFAOYSA-N
Compound name
4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

826
References

16632
Patents

434.04907 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.056346 190.6
[M+Na]+ 457.038288 201.9
[M-H]- 433.041794 192.8
[M+NH4]+ 452.082893 196.2
[M+K]+ 473.012228 189.5
[M+H-H2O]+ 417.046330 175.8
[M+HCOO]- 479.047271 202.7
[M+CH3COO]- 493.062921 195.6
[M+Na-2H]- 455.023736 190.0
[M]+ 434.04852142 193.8
[M]- 434.04961858 193.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe