CID 95681

Purine, 6-(2,2,2-trifluoroethoxy)-

Structural Information

Molecular Formula
C7H5F3N4O
SMILES
C1=NC2=C(N1)C(=NC=N2)OCC(F)(F)F
InChI
InChI=1S/C7H5F3N4O/c8-7(9,10)1-15-6-4-5(12-2-11-4)13-3-14-6/h2-3H,1H2,(H,11,12,13,14)
InChIKey
DIWYLTCCAAMWNB-UHFFFAOYSA-N
Compound name
6-(2,2,2-trifluoroethoxy)-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.04155 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.048826 140.4
[M+Na]+ 241.030768 152.2
[M-H]- 217.034274 135.3
[M+NH4]+ 236.075373 155.8
[M+K]+ 257.004708 147.9
[M+H-H2O]+ 201.038810 130.0
[M+HCOO]- 263.039751 156.2
[M+CH3COO]- 277.055401 182.2
[M+Na-2H]- 239.016216 148.8
[M]+ 218.04100142 138.7
[M]- 218.04209858 138.7
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

No patent data available for this compound.