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

83
Patents

333.99295 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.00023 171.5
[M+Na]+ 356.98217 181.4
[M-H]- 332.98567 173.9
[M+NH4]+ 352.02677 183.5
[M+K]+ 372.95611 176.7
[M+H-H2O]+ 316.99021 166.3
[M+HCOO]- 378.99115 179.6
[M+CH3COO]- 393.00680 196.2
[M+Na-2H]- 354.96762 173.2
[M]+ 333.99240 175.8
[M]- 333.99350 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