CID 111976

12220-64-3

Structural Information

Molecular Formula
C20H14Cl2N4O7S2
SMILES
CC1=NN(C(=O)C1N=NC2=C(C3=CC=CC=C3C=C2)S(=O)(=O)O)C4=CC(=C(C=C4Cl)S(=O)(=O)O)Cl
InChI
InChI=1S/C20H14Cl2N4O7S2/c1-10-18(20(27)26(25-10)16-8-14(22)17(9-13(16)21)34(28,29)30)24-23-15-7-6-11-4-2-3-5-12(11)19(15)35(31,32)33/h2-9,18H,1H3,(H,28,29,30)(H,31,32,33)
InChIKey
VCGAKRQDKWIYGA-UHFFFAOYSA-N
Compound name
2-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

555.9681 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.97538 224.9
[M+Na]+ 578.95732 236.8
[M+NH4]+ 574.00192 228.4
[M+K]+ 594.93126 230.0
[M-H]- 554.96082 227.1
[M+Na-2H]- 576.94277 229.8
[M]+ 555.96755 228.4
[M]- 555.96865 228.4
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.