CID 486382

Etravirine impurity 5

Structural Information

Molecular Formula
C20H14BrN5O
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC=C2Br)NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C20H14BrN5O/c1-12-7-15(10-23)8-13(2)18(12)27-19-17(21)11-24-20(26-19)25-16-5-3-14(9-22)4-6-16/h3-8,11H,1-2H3,(H,24,25,26)
InChIKey
GNELAKVSOPMFKN-UHFFFAOYSA-N
Compound name
4-[5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

106
Patents

419.03818 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.04546 185.8
[M+Na]+ 442.02740 197.6
[M-H]- 418.03090 188.3
[M+NH4]+ 437.07200 192.2
[M+K]+ 458.00134 184.9
[M+H-H2O]+ 402.03544 171.3
[M+HCOO]- 464.03638 198.0
[M+CH3COO]- 478.05203 191.4
[M+Na-2H]- 440.01285 186.3
[M]+ 419.03763 189.9
[M]- 419.03873 189.9
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