CID 135849768

75214-57-2

Structural Information

Molecular Formula
C17H15N5O7S
SMILES
CC1=CC=C(C=C1)N2C(=O)C(=C(N2)C)N=NC3=C(C(=CC(=C3)S(=O)(=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C17H15N5O7S/c1-9-3-5-11(6-4-9)21-17(24)15(10(2)20-21)19-18-13-7-12(30(27,28)29)8-14(16(13)23)22(25)26/h3-8,20,23H,1-2H3,(H,27,28,29)
InChIKey
UTSQTNIYHSAPLB-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

433.0692 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.076476 194.9
[M+Na]+ 456.058418 202.0
[M-H]- 432.061924 202.8
[M+NH4]+ 451.103023 201.5
[M+K]+ 472.032358 192.9
[M+H-H2O]+ 416.066460 190.1
[M+HCOO]- 478.067401 213.4
[M+CH3COO]- 492.083051 220.7
[M+Na-2H]- 454.043866 200.5
[M]+ 433.06865142 196.7
[M]- 433.06974858 196.7
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.