CID 66549796

1357349-91-7

Structural Information

Molecular Formula
C16H15N5
SMILES
CC(C)N1C2=NC=NC(=C2C(=N1)C#CC3=CC=CC=C3)N
InChI
InChI=1S/C16H15N5/c1-11(2)21-16-14(15(17)18-10-19-16)13(20-21)9-8-12-6-4-3-5-7-12/h3-7,10-11H,1-2H3,(H2,17,18,19)
InChIKey
JQOIRTDBHMDWMT-UHFFFAOYSA-N
Compound name
3-(2-phenylethynyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

282
Patents

277.13275 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.14003 168.2
[M+Na]+ 300.12197 182.4
[M+NH4]+ 295.16657 171.7
[M+K]+ 316.09591 173.7
[M-H]- 276.12547 162.9
[M+Na-2H]- 298.10742 172.4
[M]+ 277.13220 167.9
[M]- 277.13330 167.9
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