CID 111945

68959-09-1

Structural Information

Molecular Formula
C21H16O6S2
SMILES
C1=CC=C2C=C(C(=CC2=C1)CC3=CC4=C(C=C3)C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C21H16O6S2/c22-28(23,24)20-8-7-17-9-14(5-6-18(17)12-20)10-19-11-15-3-1-2-4-16(15)13-21(19)29(25,26)27/h1-9,11-13H,10H2,(H,22,23,24)(H,25,26,27)
InChIKey
DPUKNSROARQMKW-UHFFFAOYSA-N
Compound name
3-[(6-sulfonaphthalen-2-yl)methyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.03882 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.04610 193.5
[M+Na]+ 451.02804 208.0
[M+NH4]+ 446.07264 200.2
[M+K]+ 467.00198 198.1
[M-H]- 427.03154 196.3
[M+Na-2H]- 449.01349 201.2
[M]+ 428.03827 197.5
[M]- 428.03937 197.5
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.