CID 135742597

2268-14-6

Structural Information

Molecular Formula
C6H3F3N4O
SMILES
C1=NC2=C(N1)C(=O)NC(=N2)C(F)(F)F
InChI
InChI=1S/C6H3F3N4O/c7-6(8,9)5-12-3-2(4(14)13-5)10-1-11-3/h1H,(H2,10,11,12,13,14)
InChIKey
SLPBZJPJRTYAPU-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

204.0259 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.033176 136.6
[M+Na]+ 227.015118 149.6
[M-H]- 203.018624 130.7
[M+NH4]+ 222.059723 152.1
[M+K]+ 242.989058 144.1
[M+H-H2O]+ 187.023160 127.1
[M+HCOO]- 249.024101 151.4
[M+CH3COO]- 263.039751 177.1
[M+Na-2H]- 225.000566 144.2
[M]+ 204.02535142 132.4
[M]- 204.02644858 132.4
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

patents stripe