CID 15955036

Schembl6266914

Structural Information

Molecular Formula
C21H17F3N6O
SMILES
CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NC(=O)NC4=CC=CC(=C4)C(F)(F)F)C
InChI
InChI=1S/C21H17F3N6O/c1-12-6-7-17(13(2)8-12)30-19-16(10-27-30)18(25-11-26-19)29-20(31)28-15-5-3-4-14(9-15)21(22,23)24/h3-11H,1-2H3,(H2,25,26,28,29,31)
InChIKey
NICBYJUSHONGQY-UHFFFAOYSA-N
Compound name
1-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

426.1416 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.14888 200.8
[M+Na]+ 449.13082 211.1
[M-H]- 425.13432 204.1
[M+NH4]+ 444.17542 207.6
[M+K]+ 465.10476 202.8
[M+H-H2O]+ 409.13886 186.8
[M+HCOO]- 471.13980 217.0
[M+CH3COO]- 485.15545 208.8
[M+Na-2H]- 447.11627 204.5
[M]+ 426.14105 199.7
[M]- 426.14215 199.7
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