CID 3042171

Benzenesulfonic acid, 4,4'-(4-butyl-5-hydroxy-3-oxo-1h-pyrazole-1,2(3h)-diyl)bis-, trisodium salt

Structural Information

Molecular Formula
C19H20N2O8S2
SMILES
CCCCC1=C(N(N(C1=O)C2=CC=C(C=C2)S(=O)(=O)O)C3=CC=C(C=C3)S(=O)(=O)O)O
InChI
InChI=1S/C19H20N2O8S2/c1-2-3-4-17-18(22)20(13-5-9-15(10-6-13)30(24,25)26)21(19(17)23)14-7-11-16(12-8-14)31(27,28)29/h5-12,22H,2-4H2,1H3,(H,24,25,26)(H,27,28,29)
InChIKey
KYWNNJYLLBFOJY-UHFFFAOYSA-N
Compound name
4-[4-butyl-5-hydroxy-3-oxo-2-(4-sulfophenyl)pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.0661 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.07338 208.0
[M+Na]+ 491.05532 217.6
[M+NH4]+ 486.09992 209.8
[M+K]+ 507.02926 213.5
[M-H]- 467.05882 207.0
[M+Na-2H]- 489.04077 211.1
[M]+ 468.06555 209.6
[M]- 468.06665 209.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.