CID 173132

Einecs 272-668-3

Structural Information

Molecular Formula
C40H24N4O8S3
SMILES
C1=CC=C2C(=C1)C=CC(=C2OS(=O)(=O)C3=CC=CC4=C3C=CC(=C4O)[N+]#N)SC5=C(C6=CC=CC=C6C=C5)OS(=O)(=O)C7=CC=CC8=C7C=CC(=C8O)[N+]#N
InChI
InChI=1S/C40H22N4O8S3/c41-43-31-19-17-27-29(37(31)45)11-5-13-35(27)54(47,48)51-39-25-9-3-1-7-23(25)15-21-33(39)53-34-22-16-24-8-2-4-10-26(24)40(34)52-55(49,50)36-14-6-12-30-28(36)18-20-32(44-42)38(30)46/h1-22H/p+2
InChIKey
DARRPGLRJQJARX-UHFFFAOYSA-P
Compound name
5-[2-[1-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxynaphthalen-2-yl]sulfanylnaphthalen-1-yl]oxysulfonyl-1-hydroxynaphthalene-2-diazonium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

784.0756 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.08288 294.7
[M+Na]+ 807.06482 302.7
[M-H]- 783.06832 299.5
[M+NH4]+ 802.10942 291.5
[M+K]+ 823.03876 286.6
[M+H-H2O]+ 767.07286 280.2
[M+HCOO]- 829.07380 291.4
[M+CH3COO]- 843.08945 270.7
[M+Na-2H]- 805.05027 300.5
[M]+ 784.07505 289.6
[M]- 784.07615 289.6
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.