CID 11685736

15139-76-1

Structural Information

Molecular Formula
C22H18N4O9S2
SMILES
CCOC(=O)C1=NN(C(=O)C1N=NC2=CC=C(C3=CC=CC=C32)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O
InChI
InChI=1S/C22H18N4O9S2/c1-2-35-22(28)20-19(21(27)26(25-20)13-7-9-14(10-8-13)36(29,30)31)24-23-17-11-12-18(37(32,33)34)16-6-4-3-5-15(16)17/h3-12,19H,2H2,1H3,(H,29,30,31)(H,32,33,34)
InChIKey
BINQBZMJVFDZFB-UHFFFAOYSA-N
Compound name
4-[[3-ethoxycarbonyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

0
Patents

546.0515 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.05878 218.7
[M+Na]+ 569.04072 226.9
[M+NH4]+ 564.08532 220.1
[M+K]+ 585.01466 223.5
[M-H]- 545.04422 219.4
[M+Na-2H]- 567.02617 223.5
[M]+ 546.05095 220.4
[M]- 546.05205 220.4
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.