CID 9798973

Bay 41-2272

Structural Information

Molecular Formula
C20H17FN6
SMILES
C1CC1C2=CN=C(N=C2N)C3=NN(C4=C3C=CC=N4)CC5=CC=CC=C5F
InChI
InChI=1S/C20H17FN6/c21-16-6-2-1-4-13(16)11-27-20-14(5-3-9-23-20)17(26-27)19-24-10-15(12-7-8-12)18(22)25-19/h1-6,9-10,12H,7-8,11H2,(H2,22,24,25)
InChIKey
ATOAHNRJAXSBOR-UHFFFAOYSA-N
Compound name
5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

164
References

538
Patents

360.14987 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.15715 194.4
[M+Na]+ 383.13909 207.4
[M-H]- 359.14259 200.9
[M+NH4]+ 378.18369 198.0
[M+K]+ 399.11303 196.5
[M+H-H2O]+ 343.14713 181.9
[M+HCOO]- 405.14807 213.1
[M+CH3COO]- 419.16372 203.0
[M+Na-2H]- 381.12454 197.0
[M]+ 360.14932 196.1
[M]- 360.15042 196.1
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