CID 72642

Acid yellow 40

Structural Information

Molecular Formula
C23H19ClN4O7S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3C(=NN(C3=O)C4=C(C=C(C=C4)Cl)S(=O)(=O)O)C
InChI
InChI=1S/C23H19ClN4O7S2/c1-14-3-10-19(11-4-14)37(33,34)35-18-8-6-17(7-9-18)25-26-22-15(2)27-28(23(22)29)20-12-5-16(24)13-21(20)36(30,31)32/h3-13,22H,1-2H3,(H,30,31,32)
InChIKey
FUIFCOARNSUCDE-UHFFFAOYSA-N
Compound name
5-chloro-2-[3-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

121
Patents

562.0384 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.04568 227.8
[M+Na]+ 585.02762 239.8
[M+NH4]+ 580.07222 231.0
[M+K]+ 601.00156 233.0
[M-H]- 561.03112 232.1
[M+Na-2H]- 583.01307 235.6
[M]+ 562.03785 231.7
[M]- 562.03895 231.7
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.