CID 4055791

Chemdiv1_014096

Structural Information

Molecular Formula
C22H21N5O2
SMILES
CCOC(=O)C1=CC=C(C=C1)NC2=C3C=NN(C3=NC=N2)C4=C(C=C(C=C4)C)C
InChI
InChI=1S/C22H21N5O2/c1-4-29-22(28)16-6-8-17(9-7-16)26-20-18-12-25-27(21(18)24-13-23-20)19-10-5-14(2)11-15(19)3/h5-13H,4H2,1-3H3,(H,23,24,26)
InChIKey
AOSNUFBVTMAWHX-UHFFFAOYSA-N
Compound name
ethyl 4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

387.16953 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.17681 195.3
[M+Na]+ 410.15875 205.1
[M-H]- 386.16225 202.0
[M+NH4]+ 405.20335 203.8
[M+K]+ 426.13269 198.1
[M+H-H2O]+ 370.16679 183.2
[M+HCOO]- 432.16773 215.0
[M+CH3COO]- 446.18338 204.8
[M+Na-2H]- 408.14420 198.4
[M]+ 387.16898 199.9
[M]- 387.17008 199.9
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