CID 6451164

Rilpivirine

Structural Information

Molecular Formula
C22H18N6
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C=C/C#N
InChI
InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
InChIKey
YIBOMRUWOWDFLG-ONEGZZNKSA-N
Compound name
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

792
References

9404
Patents

366.1593 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.166576 195.5
[M+Na]+ 389.148518 204.2
[M-H]- 365.152024 197.7
[M+NH4]+ 384.193123 200.3
[M+K]+ 405.122458 196.1
[M+H-H2O]+ 349.156560 176.0
[M+HCOO]- 411.157501 205.8
[M+CH3COO]- 425.173151 199.0
[M+Na-2H]- 387.133966 194.8
[M]+ 366.15875142 185.7
[M]- 366.15984858 185.7
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