CID 80692

C.i. acid yellow 76

Structural Information

Molecular Formula
C23H20N4O7S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C
InChI
InChI=1S/C23H20N4O7S2/c1-15-3-11-21(12-4-15)36(32,33)34-19-9-5-17(6-10-19)24-25-22-16(2)26-27(23(22)28)18-7-13-20(14-8-18)35(29,30)31/h3-14,26H,1-2H3,(H,29,30,31)
InChIKey
UBQRJILBZSHWRL-UHFFFAOYSA-N
Compound name
4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

528.07733 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.08461 224.0
[M+Na]+ 551.06655 232.3
[M-H]- 527.07005 234.9
[M+NH4]+ 546.11115 228.1
[M+K]+ 567.04049 225.9
[M+H-H2O]+ 511.07459 214.6
[M+HCOO]- 573.07553 236.7
[M+CH3COO]- 587.09118 242.1
[M+Na-2H]- 549.05200 227.8
[M]+ 528.07678 230.5
[M]- 528.07788 230.5
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.