CID 5271376

Chembl295534

Structural Information

Molecular Formula
C17H18F3N5O
SMILES
CC1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)C(F)(F)F)N(C)C)N(C2=O)C
InChI
InChI=1S/C17H18F3N5O/c1-10-5-7-11(8-6-10)9-25-14-12(24(4)16(25)26)13(23(2)3)21-15(22-14)17(18,19)20/h5-8H,9H2,1-4H3
InChIKey
LZROVXQEVJOFLD-UHFFFAOYSA-N
Compound name
6-(dimethylamino)-7-methyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.14633 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.15361 186.5
[M+Na]+ 388.13555 199.6
[M-H]- 364.13905 188.4
[M+NH4]+ 383.18015 197.7
[M+K]+ 404.10949 193.5
[M+H-H2O]+ 348.14359 174.1
[M+HCOO]- 410.14453 203.2
[M+CH3COO]- 424.16018 223.4
[M+Na-2H]- 386.12100 188.5
[M]+ 365.14578 189.4
[M]- 365.14688 189.4
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.