CID 265563

10505-22-3

Structural Information

Molecular Formula
C12H10N4O5S
SMILES
CN1C2=C(C=N1)NC(=O)N(C2=O)OS(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C12H10N4O5S/c1-15-10-9(7-13-15)14-12(18)16(11(10)17)21-22(19,20)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,18)
InChIKey
BMWBUYIPZROCPY-UHFFFAOYSA-N
Compound name
(1-methyl-5,7-dioxo-4H-pyrazolo[4,3-d]pyrimidin-6-yl) benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.0372 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.04448 170.4
[M+Na]+ 345.02642 184.2
[M-H]- 321.02992 173.9
[M+NH4]+ 340.07102 182.2
[M+K]+ 361.00036 178.7
[M+H-H2O]+ 305.03446 162.8
[M+HCOO]- 367.03540 185.6
[M+CH3COO]- 381.05105 198.8
[M+Na-2H]- 343.01187 175.6
[M]+ 322.03665 177.4
[M]- 322.03775 177.4
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

No patent data available for this compound.