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
1
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]+ 434.07648 193.5
[M+Na]+ 456.05842 204.4
[M+NH4]+ 451.10302 196.1
[M+K]+ 472.03236 204.3
[M-H]- 432.06192 196.7
[M+Na-2H]- 454.04387 198.9
[M]+ 433.06865 195.8
[M]- 433.06975 195.8
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.