CID 1388975

Oprea1_085314

Structural Information

Molecular Formula
C20H19N5
SMILES
CC1=CC(=C(C=C1)NC2=C3C=NN(C3=NC=N2)CC4=CC=CC=C4)C
InChI
InChI=1S/C20H19N5/c1-14-8-9-18(15(2)10-14)24-19-17-11-23-25(20(17)22-13-21-19)12-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,21,22,24)
InChIKey
YIGZGPZMEFPPPN-UHFFFAOYSA-N
Compound name
1-benzyl-N-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

329.16403 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.17131 180.1
[M+Na]+ 352.15325 190.6
[M-H]- 328.15675 186.5
[M+NH4]+ 347.19785 191.1
[M+K]+ 368.12719 182.5
[M+H-H2O]+ 312.16129 168.2
[M+HCOO]- 374.16223 201.1
[M+CH3COO]- 388.17788 190.7
[M+Na-2H]- 350.13870 186.0
[M]+ 329.16348 182.4
[M]- 329.16458 182.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe