CID 3019177

83270-32-0

Structural Information

Molecular Formula
C22H16Cl2N4O5S
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)Cl)OC3=CC=CC=C3Cl)C4=CC=C(C=C4)S(=O)(=O)O
InChI
InChI=1S/C22H16Cl2N4O5S/c1-13-21(22(29)28(27-13)15-7-9-16(10-8-15)34(30,31)32)26-25-18-12-14(23)6-11-20(18)33-19-5-3-2-4-17(19)24/h2-12,21H,1H3,(H,30,31,32)
InChIKey
HNDWFSMOKQZSNF-UHFFFAOYSA-N
Compound name
4-[4-[[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.02185 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.02913 219.7
[M+Na]+ 541.01107 230.2
[M-H]- 517.01457 232.2
[M+NH4]+ 536.05567 226.9
[M+K]+ 556.98501 223.8
[M+H-H2O]+ 501.01911 210.1
[M+HCOO]- 563.02005 229.4
[M+CH3COO]- 577.03570 242.3
[M+Na-2H]- 538.99652 219.7
[M]+ 518.02130 229.2
[M]- 518.02240 229.2
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

No patent data available for this compound.