CID 16108863

Chembl449305

Structural Information

Molecular Formula
C12H11ClN6O3S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NC3=C(C=NN3)C(=O)N2N
InChI
InChI=1S/C12H11ClN6O3S2/c1-5-2-9(8(23)3-7(5)13)24(21,22)18-12-16-10-6(4-15-17-10)11(20)19(12)14/h2-4,23H,14H2,1H3,(H2,15,16,17,18)
InChIKey
XXKLHBWKIHKIBK-UHFFFAOYSA-N
Compound name
N-(5-amino-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-chloro-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.00226 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.00954 183.6
[M+Na]+ 408.99148 197.6
[M-H]- 384.99498 186.6
[M+NH4]+ 404.03608 193.9
[M+K]+ 424.96542 188.7
[M+H-H2O]+ 368.99952 177.9
[M+HCOO]- 431.00046 189.7
[M+CH3COO]- 445.01611 193.5
[M+Na-2H]- 406.97693 186.4
[M]+ 386.00171 189.7
[M]- 386.00281 189.7
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

No patent data available for this compound.