CID 91392493

Sulfonamide mixture

Structural Information

Molecular Formula

C₁₇H₁₇NO₅S

SMILES

CCOC(=O)CN(C1=CC=CC=C1C=O)S(=O)(=O)C2=CC=CC=C2

InChI

InChI=1S/C17H17NO5S/c1-2-23-17(20)12-18(16-11-7-6-8-14(16)13-19)24(21,22)15-9-4-3-5-10-15/h3-11,13H,2,12H2,1H3

InChIKey

DFRPGUIKXDWHSA-UHFFFAOYSA-N

Compound name

ethyl 2-[N-(benzenesulfonyl)-2-formylanilino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 56482
References: 0
Patents: 347.08273 Da
Monoisotopic Mass: 2.4
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]+	348.090006	178.7
[M+Na]+	370.071948	184.6
[M-H]-	346.075454	186.4
[M+NH4]+	365.116553	191.9
[M+K]+	386.045888	182.0
[M+H-H2O]+	330.079990	170.1
[M+HCOO]-	392.080931	197.5
[M+CH3COO]-	406.096581	211.8
[M+Na-2H]-	368.057396	181.6
[M]+	347.08218142	184.9
[M]-	347.08327858	184.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.