CID 6053911

6-chloro-2-(trifluoromethyl)-3h-purine

Structural Information

Molecular Formula
C6H2ClF3N4
SMILES
C1=NC2=C(N1)C(=NC(=N2)C(F)(F)F)Cl
InChI
InChI=1S/C6H2ClF3N4/c7-3-2-4(12-1-11-2)14-5(13-3)6(8,9)10/h1H,(H,11,12,13,14)
InChIKey
GRFXWPMEDWAEMH-UHFFFAOYSA-N
Compound name
6-chloro-2-(trifluoromethyl)-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

221.992 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.999276 137.8
[M+Na]+ 244.981218 151.6
[M-H]- 220.984724 132.8
[M+NH4]+ 240.025823 154.2
[M+K]+ 260.955158 145.5
[M+H-H2O]+ 204.989260 128.0
[M+HCOO]- 266.990201 149.0
[M+CH3COO]- 281.005851 149.8
[M+Na-2H]- 242.966666 145.4
[M]+ 221.99145142 136.5
[M]- 221.99254858 136.5
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

patents stripe