CID 15954993

Schembl6270710

Structural Information

Molecular Formula
C20H20N6O2S
SMILES
CC1=CC=CC=C1N2C3=NC=NC(=C3C=N2)NCCC4=CC=C(C=C4)S(=O)(=O)N
InChI
InChI=1S/C20H20N6O2S/c1-14-4-2-3-5-18(14)26-20-17(12-25-26)19(23-13-24-20)22-11-10-15-6-8-16(9-7-15)29(21,27)28/h2-9,12-13H,10-11H2,1H3,(H2,21,27,28)(H,22,23,24)
InChIKey
PLJCMLPLHGQMCI-UHFFFAOYSA-N
Compound name
4-[2-[[1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

408.13684 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.14412 196.2
[M+Na]+ 431.12606 206.7
[M-H]- 407.12956 202.7
[M+NH4]+ 426.17066 204.1
[M+K]+ 447.10000 198.7
[M+H-H2O]+ 391.13410 186.1
[M+HCOO]- 453.13504 212.2
[M+CH3COO]- 467.15069 205.4
[M+Na-2H]- 429.11151 201.2
[M]+ 408.13629 200.1
[M]- 408.13739 200.1
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