CID 6450620

114485-83-5

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₆S

SMILES

CCOC1CCC(=O)N1S(=O)(=O)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C14H16N2O6S/c1-2-22-14-8-7-13(17)15(14)23(20,21)10-9-11-3-5-12(6-4-11)16(18)19/h3-6,9-10,14H,2,7-8H2,1H3/b10-9+

InChIKey

ZBKXCRFTMISRHG-MDZDMXLPSA-N

Compound name

5-ethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]sulfonylpyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 340.0729 Da
Monoisotopic Mass: 1.6
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]+	341.080176	177.0
[M+Na]+	363.062118	183.0
[M-H]-	339.065624	182.5
[M+NH4]+	358.106723	190.1
[M+K]+	379.036058	175.3
[M+H-H2O]+	323.070160	174.4
[M+HCOO]-	385.071101	193.7
[M+CH3COO]-	399.086751	198.1
[M+Na-2H]-	361.047566	179.8
[M]+	340.07235142	178.0
[M]-	340.07344858	178.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe