CID 9543517

2-(2,6-difluorophenoxy)-n-(2-fluorophenyl)-9-isopropyl-9h-purin-8-amine

Structural Information

Molecular Formula
C20H16F3N5O
SMILES
CC(C)N1C2=NC(=NC=C2N=C1NC3=CC=CC=C3F)OC4=C(C=CC=C4F)F
InChI
InChI=1S/C20H16F3N5O/c1-11(2)28-18-16(26-19(28)25-15-9-4-3-6-12(15)21)10-24-20(27-18)29-17-13(22)7-5-8-14(17)23/h3-11H,1-2H3,(H,25,26)
InChIKey
OGWSGDLIXOEZJG-UHFFFAOYSA-N
Compound name
2-(2,6-difluorophenoxy)-N-(2-fluorophenyl)-9-propan-2-ylpurin-8-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

399.1307 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.13798 193.3
[M+Na]+ 422.11992 205.0
[M-H]- 398.12342 196.5
[M+NH4]+ 417.16452 201.6
[M+K]+ 438.09386 196.7
[M+H-H2O]+ 382.12796 178.9
[M+HCOO]- 444.12890 210.1
[M+CH3COO]- 458.14455 202.3
[M+Na-2H]- 420.10537 194.8
[M]+ 399.13015 194.3
[M]- 399.13125 194.3
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