CID 161920

36705-33-6

Structural Information

Molecular Formula
C16H12Cl2N4O4S
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)Cl)S(=O)(=O)O)C3=CC=CC=C3Cl
InChI
InChI=1S/C16H12Cl2N4O4S/c1-9-15(16(23)22(21-9)13-5-3-2-4-11(13)18)20-19-12-7-6-10(17)8-14(12)27(24,25)26/h2-8,15H,1H3,(H,24,25,26)
InChIKey
NVZMMVHKEJYBEU-UHFFFAOYSA-N
Compound name
5-chloro-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

425.99564 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.00292 195.4
[M+Na]+ 448.98486 209.0
[M+NH4]+ 444.02946 201.0
[M+K]+ 464.95880 202.2
[M-H]- 424.98836 199.1
[M+Na-2H]- 446.97031 202.4
[M]+ 425.99509 199.2
[M]- 425.99619 199.2
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

patents stripe