CID 44153562

73287-66-8

Structural Information

Molecular Formula
C20H14Cl2N4O6S2
SMILES
CC1=NN(C=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/C20H14Cl2N4O6S2/c1-11-17(10-26(25-11)18-8-15(22)19(9-14(18)21)33(27,28)29)24-23-16-7-6-12-4-2-3-5-13(12)20(16)34(30,31)32/h2-10H,1H3,(H,27,28,29)(H,30,31,32)
InChIKey
PHGQWLYVFQTSME-UHFFFAOYSA-N
Compound name
2-[[1-(2,5-dichloro-4-sulfophenyl)-3-methylpyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.9732 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.98048 221.2
[M+Na]+ 562.96242 233.1
[M-H]- 538.96592 230.8
[M+NH4]+ 558.00702 228.5
[M+K]+ 578.93636 226.4
[M+H-H2O]+ 522.97046 215.0
[M+HCOO]- 584.97140 225.2
[M+CH3COO]- 598.98705 241.2
[M+Na-2H]- 560.94787 226.1
[M]+ 539.97265 233.0
[M]- 539.97375 233.0
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.