CID 145869

Acid orange 56

Structural Information

Molecular Formula
C32H24N6O8S2
SMILES
CC1=NN(C(=O)C1N=NC2=CC(=C(C=C2)C3=C(C=C(C=C3)N=NC4=C(C=CC5=CC=CC=C54)O)S(=O)(=O)O)S(=O)(=O)O)C6=CC=CC=C6
InChI
InChI=1S/C32H24N6O8S2/c1-19-30(32(40)38(37-19)23-8-3-2-4-9-23)35-33-21-12-14-25(28(17-21)47(41,42)43)26-15-13-22(18-29(26)48(44,45)46)34-36-31-24-10-6-5-7-20(24)11-16-27(31)39/h2-18,30,39H,1H3,(H,41,42,43)(H,44,45,46)
InChIKey
ZDPLQOJMGTWYIR-UHFFFAOYSA-N
Compound name
2-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-sulfophenyl]-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

761
Patents

684.1097 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.11698 254.4
[M+Na]+ 707.09892 259.7
[M-H]- 683.10242 268.7
[M+NH4]+ 702.14352 252.3
[M+K]+ 723.07286 255.1
[M+H-H2O]+ 667.10696 243.3
[M+HCOO]- 729.10790 266.7
[M+CH3COO]- 743.12355 279.1
[M+Na-2H]- 705.08437 262.6
[M]+ 684.10915 260.7
[M]- 684.11025 260.7
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.