CID 457634

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

Structural Information

Molecular Formula

C₂₅H₂₀N₂O₆S

SMILES

CCOC(=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/C25H20N2O6S/c1-2-33-25(30)16-7-9-18(10-8-16)27-34(31,32)19-13-11-17(12-14-19)26-22-15-23(28)20-5-3-4-6-21(20)24(22)29/h3-15,26-27H,2H2,1H3

InChIKey

WAUUYXIRPAKXNP-UHFFFAOYSA-N

Compound name

ethyl 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: 476.10422 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	477.111496	209.7
[M+Na]+	499.093438	215.4
[M-H]-	475.096944	219.6
[M+NH4]+	494.138043	217.1
[M+K]+	515.067378	210.5
[M+H-H2O]+	459.101480	199.3
[M+HCOO]-	521.102421	225.8
[M+CH3COO]-	535.118071	238.9
[M+Na-2H]-	497.078886	213.5
[M]+	476.10367142	213.5
[M]-	476.10476858	213.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.