CID 457633

Methyl 4-[({4-[(1,4-dioxo-2-naphthyl)amino]phenyl}sulfonyl)amino]benzoate

Structural Information

Molecular Formula
C24H18N2O6S
SMILES
COC(=O)C1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)NC3=CC(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C24H18N2O6S/c1-32-24(29)15-6-8-17(9-7-15)26-33(30,31)18-12-10-16(11-13-18)25-21-14-22(27)19-4-2-3-5-20(19)23(21)28/h2-14,25-26H,1H3
InChIKey
MUZSIBIBCWGTKS-UHFFFAOYSA-N
Compound name
methyl 4-[[4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]sulfonylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.08856 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.09584 205.5
[M+Na]+ 485.07778 211.7
[M-H]- 461.08128 215.6
[M+NH4]+ 480.12238 213.6
[M+K]+ 501.05172 207.0
[M+H-H2O]+ 445.08582 195.3
[M+HCOO]- 507.08676 222.0
[M+CH3COO]- 521.10241 236.0
[M+Na-2H]- 483.06323 209.8
[M]+ 462.08801 209.1
[M]- 462.08911 209.1
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.