CID 136056782

19052-32-5

Structural Information

Molecular Formula
C24H23N5O8S3
SMILES
CCOC1=CC=CC=C1NS(=O)(=O)C2=CC(=C(C=C2)O)N=NC3C(=NN(C3=O)C4=CC=C(C=C4)OS(=O)(=S)O)C
InChI
InChI=1S/C24H23N5O8S3/c1-3-36-22-7-5-4-6-19(22)28-39(32,33)18-12-13-21(30)20(14-18)25-26-23-15(2)27-29(24(23)31)16-8-10-17(11-9-16)37-40(34,35)38/h4-14,23,28,30H,3H2,1-2H3,(H,34,35,38)
InChIKey
GAWZJGITIMMKKB-UHFFFAOYSA-N
Compound name
N-(2-ethoxyphenyl)-4-hydroxy-3-[[1-(4-hydroxysulfonothioyloxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.07086 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.07814 237.1
[M+Na]+ 628.06008 242.1
[M-H]- 604.06358 245.3
[M+NH4]+ 623.10468 237.5
[M+K]+ 644.03402 234.7
[M+H-H2O]+ 588.06812 228.1
[M+HCOO]- 650.06906 243.7
[M+CH3COO]- 664.08471 257.1
[M+Na-2H]- 626.04553 242.6
[M]+ 605.07031 242.6
[M]- 605.07141 242.6
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.