CID 135634688

882252-38-2

Structural Information

Molecular Formula
C9H10N4O3S
SMILES
C1CS(=O)(=O)CC1N2C3=C(C=N2)C(=O)NC=N3
InChI
InChI=1S/C9H10N4O3S/c14-9-7-3-12-13(8(7)10-5-11-9)6-1-2-17(15,16)4-6/h3,5-6H,1-2,4H2,(H,10,11,14)
InChIKey
CLIXWPZMUHETIQ-UHFFFAOYSA-N
Compound name
1-(1,1-dioxothiolan-3-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

254.04736 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.05464 151.0
[M+Na]+ 277.03658 164.6
[M-H]- 253.04008 154.3
[M+NH4]+ 272.08118 169.7
[M+K]+ 293.01052 160.2
[M+H-H2O]+ 237.04462 144.7
[M+HCOO]- 299.04556 166.9
[M+CH3COO]- 313.06121 164.1
[M+Na-2H]- 275.02203 153.7
[M]+ 254.04681 154.2
[M]- 254.04791 154.2
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.