CID 138394304

Dtxsid30890350

Structural Information

Molecular Formula
C16H14Cl2N4O4S
SMILES
CC1=NN(C(C1N=NC2=C(C=CC(=C2)S(=O)(=O)O)Cl)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H14Cl2N4O4S/c1-9-15(16(23)22(21-9)11-4-2-10(17)3-5-11)20-19-14-8-12(27(24,25)26)6-7-13(14)18/h2-8,15-16,23H,1H3,(H,24,25,26)
InChIKey
BSIGUHBLNMPNJB-UHFFFAOYSA-N
Compound name
4-chloro-3-[[2-(4-chlorophenyl)-3-hydroxy-5-methyl-3,4-dihydropyrazol-4-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.0113 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.01858 195.8
[M+Na]+ 451.00052 206.6
[M-H]- 427.00402 204.2
[M+NH4]+ 446.04512 206.6
[M+K]+ 466.97446 200.1
[M+H-H2O]+ 411.00856 188.4
[M+HCOO]- 473.00950 204.5
[M+CH3COO]- 487.02515 224.0
[M+Na-2H]- 448.98597 196.2
[M]+ 428.01075 202.8
[M]- 428.01185 202.8
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.