CID 165518

6656-00-4

Structural Information

Molecular Formula
C16H16N6O6S2
SMILES
CC1=C(C(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)N)N=NC3=C(C=CC(=C3)S(=O)(=O)N)O
InChI
InChI=1S/C16H16N6O6S2/c1-9-15(20-19-13-8-12(30(18,27)28)6-7-14(13)23)16(24)22(21-9)10-2-4-11(5-3-10)29(17,25)26/h2-8,21,23H,1H3,(H2,17,25,26)(H2,18,27,28)
InChIKey
NNBSTZGJIOCSTL-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[5-methyl-3-oxo-2-(4-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.05728 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.06456 202.3
[M+Na]+ 475.04650 210.7
[M-H]- 451.05000 209.4
[M+NH4]+ 470.09110 208.8
[M+K]+ 491.02044 204.0
[M+H-H2O]+ 435.05454 194.0
[M+HCOO]- 497.05548 216.1
[M+CH3COO]- 511.07113 233.6
[M+Na-2H]- 473.03195 206.5
[M]+ 452.05673 204.4
[M]- 452.05783 204.4
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.