CID 165653

8003-78-9

Structural Information

Molecular Formula
C30H23ClN6O8S2
SMILES
CC1=C(C=CC(=C1)NN=C2C=CC(=O)C(=NNC3=CC=CC4=C3C=CC(=C4)S(=O)(=O)O)C2=O)N=NC5=C(C(=CC(=C5)S(=O)(=O)O)Cl)C
InChI
InChI=1S/C30H23ClN6O8S2/c1-16-12-19(6-9-24(16)33-36-27-15-21(47(43,44)45)14-23(31)17(27)2)32-35-26-10-11-28(38)29(30(26)39)37-34-25-5-3-4-18-13-20(46(40,41)42)7-8-22(18)25/h3-15,32,34H,1-2H3,(H,40,41,42)(H,43,44,45)
InChIKey
UFRHMPPMSDMCJB-UHFFFAOYSA-N
Compound name
5-[2-[5-[[4-[(3-chloro-2-methyl-5-sulfophenyl)diazenyl]-3-methylphenyl]hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

694.07074 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.07802 253.1
[M+Na]+ 717.05996 264.3
[M+NH4]+ 712.10456 255.0
[M+K]+ 733.03390 255.0
[M-H]- 693.06346 260.7
[M+Na-2H]- 715.04541 263.0
[M]+ 694.07019 257.7
[M]- 694.07129 257.7
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.