CID 18000678

Refchem:589518

Structural Information

Molecular Formula
C21H16O6S2
SMILES
C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)OCOS(=O)(=O)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C21H16O6S2/c22-28(23,20-13-5-9-16-7-1-3-11-18(16)20)26-15-27-29(24,25)21-14-6-10-17-8-2-4-12-19(17)21/h1-14H,15H2
InChIKey
VORRFUUQXVSQOQ-UHFFFAOYSA-N
Compound name
naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

570
Patents

428.03882 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.046096 198.2
[M+Na]+ 451.028038 207.3
[M-H]- 427.031544 206.0
[M+NH4]+ 446.072643 209.8
[M+K]+ 467.001978 201.8
[M+H-H2O]+ 411.036080 190.1
[M+HCOO]- 473.037021 209.5
[M+CH3COO]- 487.052671 219.0
[M+Na-2H]- 449.013486 207.9
[M]+ 428.03827142 206.7
[M]- 428.03936858 206.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe