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: 286
Patents: 277.13275 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	278.14003	167.2
[M+Na]+	300.12197	178.5
[M-H]-	276.12547	166.1
[M+NH4]+	295.16657	177.9
[M+K]+	316.09591	170.2
[M+H-H2O]+	260.13001	150.1
[M+HCOO]-	322.13095	180.4
[M+CH3COO]-	336.14660	175.5
[M+Na-2H]-	298.10742	169.5
[M]+	277.13220	161.5
[M]-	277.13330	161.5

Literature stripe

literature stripe

Patent stripe

patents stripe