CID 111731

68901-24-6

Structural Information

Molecular Formula
C32H20N4O8S3
SMILES
C1=CC2=C(C=CC(=C2O)[N+]#N)C(=C1)S(=O)(=O)OC3=CC=C(C=C3)SC4=CC=C(C=C4)OS(=O)(=O)C5=CC=CC6=C5C=CC(=C6O)[N+]#N
InChI
InChI=1S/C32H18N4O8S3/c33-35-27-17-15-23-25(31(27)37)3-1-5-29(23)46(39,40)43-19-7-11-21(12-8-19)45-22-13-9-20(10-14-22)44-47(41,42)30-6-2-4-26-24(30)16-18-28(36-34)32(26)38/h1-18H/p+2
InChIKey
DZDIWDGDFAMSTD-UHFFFAOYSA-P
Compound name
5-[4-[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]sulfanylphenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

684.0443 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.05158 223.0
[M+Na]+ 707.03352 233.9
[M+NH4]+ 702.07812 223.3
[M+K]+ 723.00746 222.4
[M-H]- 683.03702 219.7
[M+Na-2H]- 705.01897 227.1
[M]+ 684.04375 223.8
[M]- 684.04485 223.8
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.