CID 105807

Dtxsid40886961

Structural Information

Molecular Formula
C16H11Cl3N4O4S
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)Cl)C3=CC(=C(C=C3Cl)S(=O)(=O)O)Cl
InChI
InChI=1S/C16H11Cl3N4O4S/c1-8-15(21-20-10-4-2-9(17)3-5-10)16(24)23(22-8)13-6-12(19)14(7-11(13)18)28(25,26)27/h2-7,15H,1H3,(H,25,26,27)
InChIKey
ZGJOYJOGEVRBHB-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-[4-[(4-chlorophenyl)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

459.95667 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.96395 202.8
[M+Na]+ 482.94589 214.5
[M-H]- 458.94939 211.5
[M+NH4]+ 477.99049 213.2
[M+K]+ 498.91983 208.2
[M+H-H2O]+ 442.95393 195.7
[M+HCOO]- 504.95487 207.5
[M+CH3COO]- 518.97052 230.7
[M+Na-2H]- 480.93134 201.6
[M]+ 459.95612 211.1
[M]- 459.95722 211.1
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.