CID 111731

Einecs 272-667-8

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 281.0
[M+Na]+ 707.03352 288.8
[M-H]- 683.03702 286.7
[M+NH4]+ 702.07812 279.5
[M+K]+ 723.00746 274.3
[M+H-H2O]+ 667.04156 266.8
[M+HCOO]- 729.04250 279.2
[M+CH3COO]- 743.05815 259.9
[M+Na-2H]- 705.01897 285.2
[M]+ 684.04375 274.8
[M]- 684.04485 274.8
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.