CID 136180174

18285-21-7

Structural Information

Molecular Formula
C23H21N5O8S3
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)S(=O)(=O)NC3=CC=CC=C3OC)O)C4=CC=C(C=C4)OS(=O)(=S)O
InChI
InChI=1S/C23H21N5O8S3/c1-14-22(23(30)28(26-14)15-7-9-16(10-8-15)36-39(33,34)37)25-24-18-12-11-17(13-20(18)29)38(31,32)27-19-5-3-4-6-21(19)35-2/h3-13,22,27,29H,1-2H3,(H,33,34,37)
InChIKey
HQBFJALALXRQPR-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[[1-(4-hydroxysulfonothioyloxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(2-methoxyphenyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.05524 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.06252 233.8
[M+Na]+ 614.04446 239.3
[M-H]- 590.04796 242.3
[M+NH4]+ 609.08906 234.7
[M+K]+ 630.01840 232.0
[M+H-H2O]+ 574.05250 225.0
[M+HCOO]- 636.05344 240.7
[M+CH3COO]- 650.06909 254.5
[M+Na-2H]- 612.02991 239.6
[M]+ 591.05469 239.0
[M]- 591.05579 239.0
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.