CID 22867

Acid yellow 42

Structural Information

Molecular Formula
C32H26N8O8S2
SMILES
CC1=NN(C(=O)C1N=NC2=CC(=C(C=C2)C3=C(C=C(C=C3)N=NC4C(=NN(C4=O)C5=CC=CC=C5)C)S(=O)(=O)O)S(=O)(=O)O)C6=CC=CC=C6
InChI
InChI=1S/C32H26N8O8S2/c1-19-29(31(41)39(37-19)23-9-5-3-6-10-23)35-33-21-13-15-25(27(17-21)49(43,44)45)26-16-14-22(18-28(26)50(46,47)48)34-36-30-20(2)38-40(32(30)42)24-11-7-4-8-12-24/h3-18,29-30H,1-2H3,(H,43,44,45)(H,46,47,48)
InChIKey
WBBRXOTXXGMTND-UHFFFAOYSA-N
Compound name
5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-[4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1444
Patents

714.13153 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.13881 254.3
[M+Na]+ 737.12075 258.5
[M+NH4]+ 732.16535 254.5
[M+K]+ 753.09469 255.0
[M-H]- 713.12425 261.8
[M+Na-2H]- 735.10620 265.4
[M]+ 714.13098 258.2
[M]- 714.13208 258.2
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.