CID 15955029

Schembl6266083

Structural Information

Molecular Formula
C20H17BrN6O
SMILES
CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NC(=O)NC4=CC=C(C=C4)Br)C
InChI
InChI=1S/C20H17BrN6O/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
FDCUPPAVHCUNRI-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-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

436.06473 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.07201 192.4
[M+Na]+ 459.05395 204.4
[M-H]- 435.05745 201.6
[M+NH4]+ 454.09855 203.0
[M+K]+ 475.02789 190.4
[M+H-H2O]+ 419.06199 187.7
[M+HCOO]- 481.06293 211.5
[M+CH3COO]- 495.07858 203.6
[M+Na-2H]- 457.03940 198.4
[M]+ 436.06418 212.7
[M]- 436.06528 212.7
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