CID 53427720

282522-06-9

Structural Information

Molecular Formula
C6H2ClF3N4
SMILES
C1=NC2=C(C(=N1)Cl)NC(=N2)C(F)(F)F
InChI
InChI=1S/C6H2ClF3N4/c7-3-2-4(12-1-11-3)14-5(13-2)6(8,9)10/h1H,(H,11,12,13,14)
InChIKey
NRTITYXDWXJYSH-UHFFFAOYSA-N
Compound name
6-chloro-8-(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]+ 222.999276 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.