CID 165791080

2825007-26-7

Structural Information

Molecular Formula
C9H8ClN3O4S
SMILES
CN1C2=C(C=C(C=N2)S(=O)(=O)Cl)C(=N1)C(=O)OC
InChI
InChI=1S/C9H8ClN3O4S/c1-13-8-6(7(12-13)9(14)17-2)3-5(4-11-8)18(10,15)16/h3-4H,1-2H3
InChIKey
LGZVITJQWVWBTN-UHFFFAOYSA-N
Compound name
methyl 5-chlorosulfonyl-1-methylpyrazolo[3,4-b]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.9924 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.99968 157.9
[M+Na]+ 311.98162 171.6
[M-H]- 287.98512 160.6
[M+NH4]+ 307.02622 174.5
[M+K]+ 327.95556 167.7
[M+H-H2O]+ 271.98966 152.3
[M+HCOO]- 333.99060 169.7
[M+CH3COO]- 348.00625 194.1
[M+Na-2H]- 309.96707 161.9
[M]+ 288.99185 167.9
[M]- 288.99295 167.9
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.