CID 15955037

Schembl6269716

Structural Information

Molecular Formula
C21H20N6O
SMILES
CC1=CC=C(C=C1)NC(=O)NC2=C3C=NN(C3=NC=N2)C4=C(C=C(C=C4)C)C
InChI
InChI=1S/C21H20N6O/c1-13-4-7-16(8-5-13)25-21(28)26-19-17-11-24-27(20(17)23-12-22-19)18-9-6-14(2)10-15(18)3/h4-12H,1-3H3,(H2,22,23,25,26,28)
InChIKey
FYZUSMWEKITMMN-UHFFFAOYSA-N
Compound name
1-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-(4-methylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

372.16986 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.17714 191.2
[M+Na]+ 395.15908 201.0
[M-H]- 371.16258 198.2
[M+NH4]+ 390.20368 200.2
[M+K]+ 411.13302 193.5
[M+H-H2O]+ 355.16712 179.4
[M+HCOO]- 417.16806 212.2
[M+CH3COO]- 431.18371 200.9
[M+Na-2H]- 393.14453 195.7
[M]+ 372.16931 193.6
[M]- 372.17041 193.6
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