CID 81193

6694-64-0

Structural Information

Molecular Formula
C21H13Cl2N5O8S2
SMILES
C1=CC(=CC=C1N=NC2=C(C=C3C=CC(=CC3=C2O)NC(=O)C4=CC(=NN=C4Cl)Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C21H13Cl2N5O8S2/c22-17-9-15(20(23)28-26-17)21(30)24-12-2-1-10-7-16(38(34,35)36)18(19(29)14(10)8-12)27-25-11-3-5-13(6-4-11)37(31,32)33/h1-9,29H,(H,24,30)(H,31,32,33)(H,34,35,36)
InChIKey
QEGZDILPMJSNCK-UHFFFAOYSA-N
Compound name
6-[(3,6-dichloropyridazine-4-carbonyl)amino]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.95825 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.96553 226.8
[M+Na]+ 619.94747 238.3
[M+NH4]+ 614.99207 229.0
[M+K]+ 635.92141 231.1
[M-H]- 595.95097 229.1
[M+Na-2H]- 617.93292 233.4
[M]+ 596.95770 230.2
[M]- 596.95880 230.2
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.