CID 135435057

123994-68-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

7
References

125
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

patents stripe