CID 169230

1-naphthalenesulfonic acid, 6-diazo-5,6-dihydro-5-oxo-, 4-benzoyl-1,3-phenylene ester

Structural Information

Molecular Formula
C33H20N4O9S2
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)OS(=O)(=O)C3=CC=CC4=C3C=CC(=C4O)[N+]#N)OS(=O)(=O)C5=CC=CC6=C5C=CC(=C6O)[N+]#N
InChI
InChI=1S/C33H18N4O9S2/c34-36-26-16-14-21-23(32(26)39)8-4-10-29(21)47(41,42)45-20-12-13-25(31(38)19-6-2-1-3-7-19)28(18-20)46-48(43,44)30-11-5-9-24-22(30)15-17-27(37-35)33(24)40/h1-18H/p+2
InChIKey
RVUFIAZZLHJNJS-UHFFFAOYSA-P
Compound name
5-[4-benzoyl-3-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

91
Patents

680.0672 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.07448 282.6
[M+Na]+ 703.05642 289.9
[M-H]- 679.05992 288.4
[M+NH4]+ 698.10102 280.5
[M+K]+ 719.03036 275.8
[M+H-H2O]+ 663.06446 267.2
[M+HCOO]- 725.06540 283.1
[M+CH3COO]- 739.08105 261.3
[M+Na-2H]- 701.04187 285.3
[M]+ 680.06665 276.7
[M]- 680.06775 276.7
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

No patent data available for this compound.