CID 173082

Dtxsid601341073

Structural Information

Molecular Formula
C16H12Cl2N4O5S
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2Cl)N=NC3=C(C(=CC(=C3)Cl)S(=O)(=O)O)O
InChI
InChI=1S/C16H12Cl2N4O5S/c1-8-14(16(24)22(21-8)12-5-3-2-4-10(12)18)20-19-11-6-9(17)7-13(15(11)23)28(25,26)27/h2-7,21,23H,1H3,(H,25,26,27)
InChIKey
DIPKEMKVDGWHRJ-UHFFFAOYSA-N
Compound name
5-chloro-3-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.99054 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.99782 199.1
[M+Na]+ 464.97976 212.3
[M+NH4]+ 460.02436 203.5
[M+K]+ 480.95370 206.7
[M-H]- 440.98326 201.8
[M+Na-2H]- 462.96521 205.1
[M]+ 441.98999 202.5
[M]- 441.99109 202.5
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.