CID 135435082

123994-74-1

Structural Information

Molecular Formula
C12H8F3N5O
SMILES
C1=CC(=CC=C1C(F)(F)F)NC2=NC3=C(C(=O)N2)NC=N3
InChI
InChI=1S/C12H8F3N5O/c13-12(14,15)6-1-3-7(4-2-6)18-11-19-9-8(10(21)20-11)16-5-17-9/h1-5H,(H3,16,17,18,19,20,21)
InChIKey
UJPVPHCXBQQZCE-UHFFFAOYSA-N
Compound name
2-[4-(trifluoromethyl)anilino]-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

295.06808 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.07536 161.2
[M+Na]+ 318.05730 172.9
[M-H]- 294.06080 158.7
[M+NH4]+ 313.10190 172.5
[M+K]+ 334.03124 165.0
[M+H-H2O]+ 278.06534 149.9
[M+HCOO]- 340.06628 176.4
[M+CH3COO]- 354.08193 171.1
[M+Na-2H]- 316.04275 168.2
[M]+ 295.06753 156.6
[M]- 295.06863 156.6
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.