CID 91225

24704-54-9

Structural Information

Molecular Formula
C23H20N4O8S2
SMILES
CC1=C(C(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O)C=CC=C3C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C
InChI
InChI=1S/C23H20N4O8S2/c1-14-20(22(28)26(24-14)16-6-10-18(11-7-16)36(30,31)32)4-3-5-21-15(2)25-27(23(21)29)17-8-12-19(13-9-17)37(33,34)35/h3-13,24H,1-2H3,(H,30,31,32)(H,33,34,35)
InChIKey
AFWKVJIONUPCNY-UHFFFAOYSA-N
Compound name
4-[5-methyl-4-[3-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

544.07227 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.07955 227.3
[M+Na]+ 567.06149 236.5
[M+NH4]+ 562.10609 227.1
[M+K]+ 583.03543 234.5
[M-H]- 543.06499 226.4
[M+Na-2H]- 565.04694 229.8
[M]+ 544.07172 228.7
[M]- 544.07282 228.7
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

patents stripe