CID 113156

63217-38-9

Structural Information

Molecular Formula
C22H17NO8S3
SMILES
C1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C3C=C(C=CC3=C2)S(=O)(=O)N)OS(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H17NO8S3/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,(H2,23,24,25)
InChIKey
KVZQMLGVEQKEHF-UHFFFAOYSA-N
Compound name
[3-(benzenesulfonyloxy)-6-sulfamoylnaphthalen-2-yl] benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

519.01166 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.01894 219.6
[M+Na]+ 542.00088 225.7
[M-H]- 518.00438 226.6
[M+NH4]+ 537.04548 224.7
[M+K]+ 557.97482 219.1
[M+H-H2O]+ 502.00892 210.9
[M+HCOO]- 564.00986 224.8
[M+CH3COO]- 578.02551 233.8
[M+Na-2H]- 539.98633 229.7
[M]+ 519.01111 224.0
[M]- 519.01221 224.0
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