CID 5271373

Chembl41662

Structural Information

Molecular Formula
C16H16F3N5O
SMILES
CC1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)C(F)(F)F)N(C)C)NC2=O
InChI
InChI=1S/C16H16F3N5O/c1-9-4-6-10(7-5-9)8-24-13-11(20-15(24)25)12(23(2)3)21-14(22-13)16(17,18)19/h4-7H,8H2,1-3H3,(H,20,25)
InChIKey
ZUDKCBCUQBNJDL-UHFFFAOYSA-N
Compound name
6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)-7H-purin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.1307 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.13798 181.3
[M+Na]+ 374.11992 193.5
[M-H]- 350.12342 181.7
[M+NH4]+ 369.16452 192.2
[M+K]+ 390.09386 186.9
[M+H-H2O]+ 334.12796 169.2
[M+HCOO]- 396.12890 197.0
[M+CH3COO]- 410.14455 216.9
[M+Na-2H]- 372.10537 184.3
[M]+ 351.13015 181.7
[M]- 351.13125 181.7
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

No patent data available for this compound.