CID 122164349

3-bromo-4-chloro-6-(trifluoromethyl)-1h-pyrazolo[3,4-d]pyrimidine

Structural Information

Molecular Formula
C6HBrClF3N4
SMILES
C12=C(NN=C1N=C(N=C2Cl)C(F)(F)F)Br
InChI
InChI=1S/C6HBrClF3N4/c7-2-1-3(8)12-5(6(9,10)11)13-4(1)15-14-2/h(H,12,13,14,15)
InChIKey
DKDREYJFPKKGSF-UHFFFAOYSA-N
Compound name
3-bromo-4-chloro-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.90253 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.90981 148.6
[M+Na]+ 322.89175 166.3
[M-H]- 298.89525 147.4
[M+NH4]+ 317.93635 166.2
[M+K]+ 338.86569 151.9
[M+H-H2O]+ 282.89979 146.1
[M+HCOO]- 344.90073 158.4
[M+CH3COO]- 358.91638 162.3
[M+Na-2H]- 320.87720 156.5
[M]+ 299.90198 166.3
[M]- 299.90308 166.3
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.