CID 105950

67875-29-0

Structural Information

Molecular Formula
C16H12Cl2N4O5S
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)O)C3=CC(=C(C=C3Cl)S(=O)(=O)O)Cl
InChI
InChI=1S/C16H12Cl2N4O5S/c1-8-15(20-19-9-2-4-10(23)5-3-9)16(24)22(21-8)13-6-12(18)14(7-11(13)17)28(25,26)27/h2-7,15,23H,1H3,(H,25,26,27)
InChIKey
NJOJRXSMIBEWOY-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-[4-[(4-hydroxyphenyl)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

441.99054 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.99782 198.1
[M+Na]+ 464.97976 209.5
[M-H]- 440.98326 206.9
[M+NH4]+ 460.02436 208.3
[M+K]+ 480.95370 203.3
[M+H-H2O]+ 424.98780 191.0
[M+HCOO]- 486.98874 207.1
[M+CH3COO]- 501.00439 226.9
[M+Na-2H]- 462.96521 198.3
[M]+ 441.98999 206.1
[M]- 441.99109 206.1
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.