CID 77461257

1622006-09-0

Structural Information

Molecular Formula
C23H19ClN2O6S
SMILES
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCCNS(=O)(=O)C4=C(C=C(C=C4)Cl)C(=O)O
InChI
InChI=1S/C23H19ClN2O6S/c24-15-9-10-19(18(13-15)23(29)30)33(31,32)25-11-1-2-12-26-21(27)16-7-3-5-14-6-4-8-17(20(14)16)22(26)28/h3-10,13,25H,1-2,11-12H2,(H,29,30)
InChIKey
OVJUYQCJIFWMBI-UHFFFAOYSA-N
Compound name
5-chloro-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

486.06525 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.07253 208.9
[M+Na]+ 509.05447 216.1
[M-H]- 485.05797 213.5
[M+NH4]+ 504.09907 217.2
[M+K]+ 525.02841 210.1
[M+H-H2O]+ 469.06251 201.1
[M+HCOO]- 531.06345 214.7
[M+CH3COO]- 545.07910 236.8
[M+Na-2H]- 507.03992 212.4
[M]+ 486.06470 216.6
[M]- 486.06580 216.6
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

No patent data available for this compound.