CID 15954999

Schembl6268635

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
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

literature stripe

Patent stripe

patents stripe