CID 135415615

Chembl152838

Structural Information

Molecular Formula
C12H8F3N5O2
SMILES
C1=CC(=CC(=C1)OC(F)(F)F)NC2=NC3=C(C(=O)N2)NC=N3
InChI
InChI=1S/C12H8F3N5O2/c13-12(14,15)22-7-3-1-2-6(4-7)18-11-19-9-8(10(21)20-11)16-5-17-9/h1-5H,(H3,16,17,18,19,20,21)
InChIKey
WZTKEJACURKJOE-UHFFFAOYSA-N
Compound name
2-[3-(trifluoromethoxy)anilino]-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.06302 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.07030 163.6
[M+Na]+ 334.05224 175.1
[M-H]- 310.05574 161.2
[M+NH4]+ 329.09684 174.2
[M+K]+ 350.02618 167.8
[M+H-H2O]+ 294.06028 152.2
[M+HCOO]- 356.06122 179.0
[M+CH3COO]- 370.07687 173.4
[M+Na-2H]- 332.03769 170.8
[M]+ 311.06247 160.4
[M]- 311.06357 160.4
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.