CID 1078537

4-[2-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

Structural Information

Molecular Formula
C21H22N6O2S
SMILES
CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NCCC4=CC=C(C=C4)S(=O)(=O)N)C
InChI
InChI=1S/C21H22N6O2S/c1-14-3-8-19(15(2)11-14)27-21-18(12-26-27)20(24-13-25-21)23-10-9-16-4-6-17(7-5-16)30(22,28)29/h3-8,11-13H,9-10H2,1-2H3,(H2,22,28,29)(H,23,24,25)
InChIKey
XJTLMVSLPCQPJW-UHFFFAOYSA-N
Compound name
4-[2-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

422.1525 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.15978 201.9
[M+Na]+ 445.14172 212.8
[M-H]- 421.14522 208.7
[M+NH4]+ 440.18632 209.5
[M+K]+ 461.11566 204.5
[M+H-H2O]+ 405.14976 191.8
[M+HCOO]- 467.15070 217.5
[M+CH3COO]- 481.16635 210.9
[M+Na-2H]- 443.12717 205.6
[M]+ 422.15195 206.6
[M]- 422.15305 206.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe