CID 15955028

Schembl6268047

Structural Information

Molecular Formula
C20H17ClN6O
SMILES
CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NC(=O)NC4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C20H17ClN6O/c1-12-3-8-17(13(2)9-12)27-19-16(10-24-27)18(22-11-23-19)26-20(28)25-15-6-4-14(21)5-7-15/h3-11H,1-2H3,(H2,22,23,25,26,28)
InChIKey
IGIKTYMXUVDNLI-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-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

392.11523 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.12251 193.1
[M+Na]+ 415.10445 203.9
[M-H]- 391.10795 199.8
[M+NH4]+ 410.14905 202.2
[M+K]+ 431.07839 195.6
[M+H-H2O]+ 375.11249 181.4
[M+HCOO]- 437.11343 209.8
[M+CH3COO]- 451.12908 202.7
[M+Na-2H]- 413.08990 197.5
[M]+ 392.11468 197.4
[M]- 392.11578 197.4
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