CID 3042173

Benzenesulfonic acid, 4,4',4''-(5-hydroxy-3-oxo-1h-pyrazole-1,2,4(3h)-triyl)tris-, trisodium salt

Structural Information

Molecular Formula
C21H16N2O11S3
SMILES
C1=CC(=CC=C1C2=C(N(N(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C21H16N2O11S3/c24-20-19(13-1-7-16(8-2-13)35(26,27)28)21(25)23(15-5-11-18(12-6-15)37(32,33)34)22(20)14-3-9-17(10-4-14)36(29,30)31/h1-12,24H,(H,26,27,28)(H,29,30,31)(H,32,33,34)
InChIKey
UFAIWCZXFWERMS-UHFFFAOYSA-N
Compound name
4-[3-hydroxy-5-oxo-1,2-bis(4-sulfophenyl)pyrazol-4-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

567.99164 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.99892 223.6
[M+Na]+ 590.98086 232.4
[M+NH4]+ 586.02546 223.9
[M+K]+ 606.95480 228.9
[M-H]- 566.98436 223.0
[M+Na-2H]- 588.96631 228.3
[M]+ 567.99109 225.7
[M]- 567.99219 225.7
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