CID 25308

Dtxsid80889592

Structural Information

Molecular Formula
C24H19N5O7S
SMILES
CC1=NN(C(=O)C1N=NC2=CC(=C(C=C2)S(=O)(=O)NC3=CC=CC=C3C(=O)O)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C24H19N5O7S/c1-14-21(22(30)29(27-14)16-7-3-2-4-8-16)26-25-15-11-12-20(18(13-15)24(33)34)37(35,36)28-19-10-6-5-9-17(19)23(31)32/h2-13,21,28H,1H3,(H,31,32)(H,33,34)
InChIKey
BXHJDVXJHWGGDE-UHFFFAOYSA-N
Compound name
2-[(2-carboxyphenyl)sulfamoyl]-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

521.1005 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.10778 218.0
[M+Na]+ 544.08972 223.2
[M-H]- 520.09322 229.2
[M+NH4]+ 539.13432 221.2
[M+K]+ 560.06366 219.4
[M+H-H2O]+ 504.09776 207.5
[M+HCOO]- 566.09870 234.7
[M+CH3COO]- 580.11435 248.7
[M+Na-2H]- 542.07517 219.4
[M]+ 521.09995 221.9
[M]- 521.10105 221.9
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.