CID 1722

4-amino-2-trifluoromethyl-5-hydroxymethylpyrimidine pyrophosphate

Structural Information

Molecular Formula
C6H8F3N3O7P2
SMILES
C1=C(C(=NC(=N1)C(F)(F)F)N)COP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C6H8F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H,16,17)(H2,10,11,12)(H2,13,14,15)
InChIKey
UKNJCTHTCAKKNG-UHFFFAOYSA-N
Compound name
[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

352.97894 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.98622 171.7
[M+Na]+ 375.96816 178.4
[M-H]- 351.97166 162.9
[M+NH4]+ 371.01276 179.8
[M+K]+ 391.94210 177.7
[M+H-H2O]+ 335.97620 158.1
[M+HCOO]- 397.97714 193.7
[M+CH3COO]- 411.99279 204.2
[M+Na-2H]- 373.95361 174.5
[M]+ 352.97839 169.5
[M]- 352.97949 169.5
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.