CID 11407728

852314-14-8

Structural Information

Molecular Formula
C19H17ClN6O2S
SMILES
C1=CC=C(C(=C1)N2C3=NC=NC(=C3C=N2)NCCC4=CC=C(C=C4)S(=O)(=O)N)Cl
InChI
InChI=1S/C19H17ClN6O2S/c20-16-3-1-2-4-17(16)26-19-15(11-25-26)18(23-12-24-19)22-10-9-13-5-7-14(8-6-13)29(21,27)28/h1-8,11-12H,9-10H2,(H2,21,27,28)(H,22,23,24)
InChIKey
HBQFXTMBYMNBAL-UHFFFAOYSA-N
Compound name
4-[2-[[1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.0822 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.08948 197.9
[M+Na]+ 451.07142 209.3
[M-H]- 427.07492 204.4
[M+NH4]+ 446.11602 205.9
[M+K]+ 467.04536 200.6
[M+H-H2O]+ 411.07946 188.1
[M+HCOO]- 473.08040 209.5
[M+CH3COO]- 487.09605 207.0
[M+Na-2H]- 449.05687 202.9
[M]+ 428.08165 203.6
[M]- 428.08275 203.6
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

No patent data available for this compound.