CID 108626

1,4-benzenedisulfonic acid, 2-(4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)-, sodium salt

Structural Information

Molecular Formula
C10H10N2O7S2
SMILES
CC1=NN(C(=O)C1)C2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C10H10N2O7S2/c1-6-4-10(13)12(11-6)8-5-7(20(14,15)16)2-3-9(8)21(17,18)19/h2-3,5H,4H2,1H3,(H,14,15,16)(H,17,18,19)
InChIKey
ZGXJVLAIEZQGHY-UHFFFAOYSA-N
Compound name
2-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

173
Patents

333.99295 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.000226 171.5
[M+Na]+ 356.982168 181.4
[M-H]- 332.985674 173.9
[M+NH4]+ 352.026773 183.5
[M+K]+ 372.956108 176.7
[M+H-H2O]+ 316.990210 166.3
[M+HCOO]- 378.991151 179.6
[M+CH3COO]- 393.006801 196.2
[M+Na-2H]- 354.967616 173.2
[M]+ 333.99240142 175.8
[M]- 333.99349858 175.8
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