CID 5462984

2-chloro-6-(trifluoromethyl)-9h-purine

Structural Information

Molecular Formula
C6H2ClF3N4
SMILES
C1=NC2=NC(=NC(=C2N1)C(F)(F)F)Cl
InChI
InChI=1S/C6H2ClF3N4/c7-5-13-3(6(8,9)10)2-4(14-5)12-1-11-2/h1H,(H,11,12,13,14)
InChIKey
LTDVDSQMYOWJEV-UHFFFAOYSA-N
Compound name
2-chloro-6-(trifluoromethyl)-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.992 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.99928 137.7
[M+Na]+ 244.98122 148.6
[M+NH4]+ 240.02582 142.7
[M+K]+ 260.95516 145.7
[M-H]- 220.98472 132.6
[M+Na-2H]- 242.96667 142.2
[M]+ 221.99145 137.7
[M]- 221.99255 137.7
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.