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 262.2
[M+Na]+ 737.12075 268.0
[M-H]- 713.12425 279.4
[M+NH4]+ 732.16535 258.2
[M+K]+ 753.09469 263.3
[M+H-H2O]+ 697.12879 252.1
[M+HCOO]- 759.12973 275.0
[M+CH3COO]- 773.14538 284.4
[M+Na-2H]- 735.10620 254.5
[M]+ 714.13098 269.1
[M]- 714.13208 269.1
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.