CID 16750071

3-[(4-amino-1-tert-butyl-1h-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenol

Structural Information

Molecular Formula
C16H19N5O
SMILES
CC(C)(C)N1C2=NC=NC(=C2C(=N1)CC3=CC(=CC=C3)O)N
InChI
InChI=1S/C16H19N5O/c1-16(2,3)21-15-13(14(17)18-9-19-15)12(20-21)8-10-5-4-6-11(22)7-10/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19)
InChIKey
QMAIQPBRCNEJAT-UHFFFAOYSA-N
Compound name
3-[(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

297.15897 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.166246 174.4
[M+Na]+ 320.148188 185.2
[M-H]- 296.151694 176.6
[M+NH4]+ 315.192793 186.6
[M+K]+ 336.122128 179.0
[M+H-H2O]+ 280.156230 165.2
[M+HCOO]- 342.157171 192.1
[M+CH3COO]- 356.172821 184.9
[M+Na-2H]- 318.133636 179.5
[M]+ 297.15842142 176.1
[M]- 297.15951858 176.1
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