CID 112435

70616-71-6

Structural Information

Molecular Formula
C10H9N3O6S
SMILES
C1C(=NN(C1=O)C2=C(C=C(C=C2)N)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C10H9N3O6S/c11-5-1-2-7(8(3-5)20(17,18)19)13-9(14)4-6(12-13)10(15)16/h1-3H,4,11H2,(H,15,16)(H,17,18,19)
InChIKey
WXQMQGBHEYGHMN-UHFFFAOYSA-N
Compound name
1-(4-amino-2-sulfophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

299.0212 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.02848 162.0
[M+Na]+ 322.01042 171.0
[M-H]- 298.01392 164.4
[M+NH4]+ 317.05502 174.7
[M+K]+ 337.98436 167.4
[M+H-H2O]+ 282.01846 155.6
[M+HCOO]- 344.01940 175.9
[M+CH3COO]- 358.03505 195.3
[M+Na-2H]- 319.99587 162.4
[M]+ 299.02065 163.1
[M]- 299.02175 163.1
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

patents stripe