CID 15955035

Schembl6269032

Structural Information

Molecular Formula
C21H17N7O
SMILES
CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NC(=O)NC4=CC=C(C=C4)C#N)C
InChI
InChI=1S/C21H17N7O/c1-13-3-8-18(14(2)9-13)28-20-17(11-25-28)19(23-12-24-20)27-21(29)26-16-6-4-15(10-22)5-7-16/h3-9,11-12H,1-2H3,(H2,23,24,26,27,29)
InChIKey
ATYZJWYUBUEBTA-UHFFFAOYSA-N
Compound name
1-(4-cyanophenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

383.14944 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.15672 195.3
[M+Na]+ 406.13866 205.7
[M-H]- 382.14216 198.2
[M+NH4]+ 401.18326 201.6
[M+K]+ 422.11260 196.7
[M+H-H2O]+ 366.14670 176.2
[M+HCOO]- 428.14764 211.5
[M+CH3COO]- 442.16329 202.1
[M+Na-2H]- 404.12411 198.1
[M]+ 383.14889 191.0
[M]- 383.14999 191.0
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