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
4
Annotation Hits

604
References

18346
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 201.7
[M+Na]+ 490.99380 208.6
[M-H]- 466.99730 207.0
[M+NH4]+ 486.03840 206.4
[M+K]+ 506.96774 203.6
[M+H-H2O]+ 451.00184 194.2
[M+HCOO]- 513.00278 211.8
[M+CH3COO]- 527.01843 225.7
[M+Na-2H]- 488.97925 206.4
[M]+ 468.00403 206.0
[M]- 468.00513 206.0
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