CID 243103

2-(trifluoromethyl)pyrimidine-4,6-diol

Structural Information

Molecular Formula
C5H3F3N2O2
SMILES
C1=C(N=C(NC1=O)C(F)(F)F)O
InChI
InChI=1S/C5H3F3N2O2/c6-5(7,8)4-9-2(11)1-3(12)10-4/h1H,(H2,9,10,11,12)
InChIKey
AMGBKPNVGVAFEN-UHFFFAOYSA-N
Compound name
4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

180.01466 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.02194 129.6
[M+Na]+ 203.00388 140.6
[M-H]- 179.00738 125.0
[M+NH4]+ 198.04848 146.0
[M+K]+ 218.97782 137.0
[M+H-H2O]+ 163.01192 121.3
[M+HCOO]- 225.01286 145.6
[M+CH3COO]- 239.02851 172.9
[M+Na-2H]- 200.98933 136.4
[M]+ 180.01411 124.1
[M]- 180.01521 124.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe