CID 15955030

Schembl6268647

Structural Information

Molecular Formula
C20H16Cl2N6O
SMILES
CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NC(=O)NC4=C(C(=CC=C4)Cl)Cl)C
InChI
InChI=1S/C20H16Cl2N6O/c1-11-6-7-16(12(2)8-11)28-19-13(9-25-28)18(23-10-24-19)27-20(29)26-15-5-3-4-14(21)17(15)22/h3-10H,1-2H3,(H2,23,24,26,27,29)
InChIKey
CXIOFAIAFGOLRU-UHFFFAOYSA-N
Compound name
1-(2,3-dichlorophenyl)-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

426.07626 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.08354 199.4
[M+Na]+ 449.06548 211.2
[M-H]- 425.06898 205.4
[M+NH4]+ 444.11008 207.8
[M+K]+ 465.03942 202.3
[M+H-H2O]+ 409.07352 188.0
[M+HCOO]- 471.07446 210.8
[M+CH3COO]- 485.09011 208.4
[M+Na-2H]- 447.05093 202.1
[M]+ 426.07571 205.4
[M]- 426.07681 205.4
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