CID 135409221

Nsc669947

Structural Information

Molecular Formula
C13H9ClN4O2S
SMILES
C1=CC(=CC=C1C(=O)CSC2=NC3=C(C=NN3)C(=O)N2)Cl
InChI
InChI=1S/C13H9ClN4O2S/c14-8-3-1-7(2-4-8)10(19)6-21-13-16-11-9(5-15-18-11)12(20)17-13/h1-5H,6H2,(H2,15,16,17,18,20)
InChIKey
NAHCYCAECAHCNA-UHFFFAOYSA-N
Compound name
6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

320.0135 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.02078 166.4
[M+Na]+ 343.00272 178.9
[M-H]- 319.00622 167.6
[M+NH4]+ 338.04732 178.5
[M+K]+ 358.97666 170.6
[M+H-H2O]+ 303.01076 158.9
[M+HCOO]- 365.01170 175.1
[M+CH3COO]- 379.02735 177.0
[M+Na-2H]- 340.98817 168.9
[M]+ 320.01295 170.8
[M]- 320.01405 170.8
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.