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 206.3
[M+Na]+ 491.05532 214.7
[M-H]- 467.05882 210.4
[M+NH4]+ 486.09992 212.0
[M+K]+ 507.02926 208.3
[M+H-H2O]+ 451.06336 199.4
[M+HCOO]- 513.06430 212.8
[M+CH3COO]- 527.07995 221.3
[M+Na-2H]- 489.04077 206.8
[M]+ 468.06555 212.6
[M]- 468.06665 212.6
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.