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]+ 219.04883 140.4
[M+Na]+ 241.03077 152.2
[M-H]- 217.03427 135.3
[M+NH4]+ 236.07537 155.8
[M+K]+ 257.00471 147.9
[M+H-H2O]+ 201.03881 130.0
[M+HCOO]- 263.03975 156.2
[M+CH3COO]- 277.05540 182.2
[M+Na-2H]- 239.01622 148.8
[M]+ 218.04100 138.7
[M]- 218.04210 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.