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 258.0
[M+Na]+ 717.05996 263.9
[M-H]- 693.06346 272.2
[M+NH4]+ 712.10456 257.6
[M+K]+ 733.03390 259.2
[M+H-H2O]+ 677.06800 246.3
[M+HCOO]- 739.06894 271.2
[M+CH3COO]- 753.08459 287.3
[M+Na-2H]- 715.04541 268.2
[M]+ 694.07019 267.3
[M]- 694.07129 267.3
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.