CID 16014

Dye lemon yellow

Structural Information

Molecular Formula
C16H12N4O9S2
SMILES
C1=CC(=CC=C1N=NC2=C(NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,19H,(H,22,23)(H,24,25,26)(H,27,28,29)
InChIKey
SXSWSYRFTJDJTA-UHFFFAOYSA-N
Compound name
3-oxo-2-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

129
References

10860
Patents

468.00458 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.01186 199.9
[M+Na]+ 490.99380 206.8
[M+NH4]+ 486.03840 200.3
[M+K]+ 506.96774 205.4
[M-H]- 466.99730 198.7
[M+Na-2H]- 488.97925 203.8
[M]+ 468.00403 200.7
[M]- 468.00513 200.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe