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
6
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 222.6
[M+Na]+ 569.04072 228.8
[M-H]- 545.04422 230.4
[M+NH4]+ 564.08532 226.5
[M+K]+ 585.01466 225.1
[M+H-H2O]+ 529.04876 214.7
[M+HCOO]- 591.04970 232.1
[M+CH3COO]- 605.06535 245.6
[M+Na-2H]- 567.02617 228.2
[M]+ 546.05095 230.6
[M]- 546.05205 230.6
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.