CID 135541419

Bay 73-6691

Structural Information

Molecular Formula
C15H12ClF3N4O
SMILES
C[C@H](CC1=NC2=C(C=NN2C3=CC=CC=C3Cl)C(=O)N1)C(F)(F)F
InChI
InChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8H,6H2,1H3,(H,21,22,24)/t8-/m1/s1
InChIKey
FFPXPXOAFQCNBS-MRVPVSSYSA-N
Compound name
1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

283
Patents

356.0652 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.07248 176.7
[M+Na]+ 379.05442 189.5
[M-H]- 355.05792 175.2
[M+NH4]+ 374.09902 187.6
[M+K]+ 395.02836 181.0
[M+H-H2O]+ 339.06246 165.1
[M+HCOO]- 401.06340 185.6
[M+CH3COO]- 415.07905 186.2
[M+Na-2H]- 377.03987 179.4
[M]+ 356.06465 177.4
[M]- 356.06575 177.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe