CID 8024280

871547-71-6

Structural Information

Molecular Formula
C13H8ClF3N4
SMILES
C1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC(=N3)C(F)(F)F)Cl
InChI
InChI=1S/C13H8ClF3N4/c14-10-9-6-18-21(7-8-4-2-1-3-5-8)11(9)20-12(19-10)13(15,16)17/h1-6H,7H2
InChIKey
IITCFKGWYDMNCC-UHFFFAOYSA-N
Compound name
1-benzyl-4-chloro-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.03897 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.04625 165.3
[M+Na]+ 335.02819 178.8
[M-H]- 311.03169 164.6
[M+NH4]+ 330.07279 178.4
[M+K]+ 351.00213 170.8
[M+H-H2O]+ 295.03623 153.0
[M+HCOO]- 357.03717 176.8
[M+CH3COO]- 371.05282 176.1
[M+Na-2H]- 333.01364 171.0
[M]+ 312.03842 166.4
[M]- 312.03952 166.4
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.