CID 248525

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

Structural Information

Molecular Formula
C7H4ClF3N4
SMILES
CN1C=NC2=C1N=C(N=C2Cl)C(F)(F)F
InChI
InChI=1S/C7H4ClF3N4/c1-15-2-12-3-4(8)13-6(7(9,10)11)14-5(3)15/h2H,1H3
InChIKey
LWTNWXVWAMZYET-UHFFFAOYSA-N
Compound name
6-chloro-9-methyl-2-(trifluoromethyl)purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

236.00766 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.01494 142.8
[M+Na]+ 258.99688 157.5
[M-H]- 235.00038 139.4
[M+NH4]+ 254.04148 159.6
[M+K]+ 274.97082 151.9
[M+H-H2O]+ 219.00492 132.7
[M+HCOO]- 281.00586 155.0
[M+CH3COO]- 295.02151 188.8
[M+Na-2H]- 256.98233 149.4
[M]+ 236.00711 143.9
[M]- 236.00821 143.9
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

patents stripe