CID 5714533

Ns00096742

Structural Information

Molecular Formula

C₂₁H₂₇N₃O₆S

SMILES

CC1=C(C=C(O1)S(=O)(=O)N2CCOCC2)C(=O)O/N=C(\C3=CC=C(C=C3)C(C)(C)C)/N

InChI

InChI=1S/C21H27N3O6S/c1-14-17(13-18(29-14)31(26,27)24-9-11-28-12-10-24)20(25)30-23-19(22)15-5-7-16(8-6-15)21(2,3)4/h5-8,13H,9-12H2,1-4H3,(H2,22,23)

InChIKey

REYYBXZOERNTCU-UHFFFAOYSA-N

Compound name

[(E)-[amino-(4-tert-butylphenyl)methylidene]amino] 2-methyl-5-morpholin-4-ylsulfonylfuran-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 449.16205 Da
Monoisotopic Mass: 3.1
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]+	450.169326	206.0
[M+Na]+	472.151268	209.7
[M-H]-	448.154774	216.2
[M+NH4]+	467.195873	212.5
[M+K]+	488.125208	209.8
[M+H-H2O]+	432.159310	198.1
[M+HCOO]-	494.160251	217.7
[M+CH3COO]-	508.175901	232.8
[M+Na-2H]-	470.136716	206.6
[M]+	449.16150142	209.3
[M]-	449.16259858	209.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.