CID 5271731

Chembl48357

Structural Information

Molecular Formula
C21H18F3N5
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)C4=CC=CC=C4)C(F)(F)F
InChI
InChI=1S/C21H18F3N5/c1-28(2)18-17-19(27-20(26-18)21(22,23)24)29(13-25-17)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3
InChIKey
GXWKFUJPHFEFNR-UHFFFAOYSA-N
Compound name
N,N-dimethyl-9-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.15143 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.15871 195.1
[M+Na]+ 420.14065 205.7
[M-H]- 396.14415 199.0
[M+NH4]+ 415.18525 203.8
[M+K]+ 436.11459 197.8
[M+H-H2O]+ 380.14869 180.5
[M+HCOO]- 442.14963 211.2
[M+CH3COO]- 456.16528 204.0
[M+Na-2H]- 418.12610 198.7
[M]+ 397.15088 195.3
[M]- 397.15198 195.3
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

No patent data available for this compound.