CID 136192462

18756-44-0

Structural Information

Molecular Formula
C17H16N4O7S3
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)S(=O)(=O)C)O)C3=CC=C(C=C3)OS(=O)(=S)O
InChI
InChI=1S/C17H16N4O7S3/c1-10-16(19-18-14-9-13(30(2,24)25)7-8-15(14)22)17(23)21(20-10)11-3-5-12(6-4-11)28-31(26,27)29/h3-9,16,22H,1-2H3,(H,26,27,29)
InChIKey
PFPKDSIWGVKELE-UHFFFAOYSA-N
Compound name
4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-2-(4-hydroxysulfonothioyloxyphenyl)-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.01813 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.02541 211.4
[M+Na]+ 507.00735 219.3
[M-H]- 483.01085 217.6
[M+NH4]+ 502.05195 217.5
[M+K]+ 522.98129 211.8
[M+H-H2O]+ 467.01539 204.0
[M+HCOO]- 529.01633 217.7
[M+CH3COO]- 543.03198 232.8
[M+Na-2H]- 504.99280 214.7
[M]+ 484.01758 216.3
[M]- 484.01868 216.3
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.