CID 24973

Acid yellow 54

Structural Information

Molecular Formula
C18H16N4O9S2
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)C(=C(N2)C)N=NC3=C(C=CC(=C3)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,21H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)
InChIKey
CKYHLFDDWMUMHB-UHFFFAOYSA-N
Compound name
2-[[5-methyl-2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

15
Patents

496.03586 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.04314 210.3
[M+Na]+ 519.02508 217.5
[M+NH4]+ 514.06968 210.4
[M+K]+ 534.99902 215.9
[M-H]- 495.02858 209.2
[M+Na-2H]- 517.01053 213.3
[M]+ 496.03531 211.3
[M]- 496.03641 211.3
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