CID 113165

63251-43-4

Structural Information

Molecular Formula
C22H16O9S3
SMILES
C1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C3C=C(C=CC3=C2)S(=O)(=O)O)OS(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H16O9S3/c23-32(24,25)20-12-11-16-14-21(30-33(26,27)18-7-3-1-4-8-18)22(15-17(16)13-20)31-34(28,29)19-9-5-2-6-10-19/h1-15H,(H,23,24,25)
InChIKey
GGEFIQORZZDEJZ-UHFFFAOYSA-N
Compound name
6,7-bis(benzenesulfonyloxy)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

519.99567 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.00295 219.0
[M+Na]+ 542.98489 225.1
[M-H]- 518.98839 225.6
[M+NH4]+ 538.02949 223.9
[M+K]+ 558.95883 219.1
[M+H-H2O]+ 502.99293 210.7
[M+HCOO]- 564.99387 222.9
[M+CH3COO]- 579.00952 229.5
[M+Na-2H]- 540.97034 229.2
[M]+ 519.99512 224.7
[M]- 519.99622 224.7
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

patents stripe