CID 43332323

4-chloro-1-(4-fluorophenyl)-6-methyl-1h-pyrazolo[3,4-d]pyrimidine

Structural Information

Molecular Formula
C12H8ClFN4
SMILES
CC1=NC2=C(C=NN2C3=CC=C(C=C3)F)C(=N1)Cl
InChI
InChI=1S/C12H8ClFN4/c1-7-16-11(13)10-6-15-18(12(10)17-7)9-4-2-8(14)3-5-9/h2-6H,1H3
InChIKey
VJKFLLUUIHIJMB-UHFFFAOYSA-N
Compound name
4-chloro-1-(4-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.04214 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.04942 154.5
[M+Na]+ 285.03136 168.9
[M-H]- 261.03486 156.6
[M+NH4]+ 280.07596 170.0
[M+K]+ 301.00530 161.7
[M+H-H2O]+ 245.03940 144.1
[M+HCOO]- 307.04034 170.2
[M+CH3COO]- 321.05599 167.2
[M+Na-2H]- 283.01681 160.4
[M]+ 262.04159 158.3
[M]- 262.04269 158.3
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.