CID 3086701

Brn 4753304

Structural Information

Molecular Formula

C₁₀H₁₃NO₄S₂

SMILES

CCOC1CCC(=O)N1S(=O)(=O)C2=CC=CS2

InChI

InChI=1S/C10H13NO4S2/c1-2-15-9-6-5-8(12)11(9)17(13,14)10-4-3-7-16-10/h3-4,7,9H,2,5-6H2,1H3

InChIKey

LQMJHVVIPNWTCJ-UHFFFAOYSA-N

Compound name

5-ethoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 275.0286 Da
Monoisotopic Mass: 1.3
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]+	276.03588	162.6
[M+Na]+	298.01782	172.0
[M-H]-	274.02132	168.6
[M+NH4]+	293.06242	181.9
[M+K]+	313.99176	169.1
[M+H-H2O]+	258.02586	157.9
[M+HCOO]-	320.02680	175.2
[M+CH3COO]-	334.04245	190.5
[M+Na-2H]-	296.00327	160.7
[M]+	275.02805	167.1
[M]-	275.02915	167.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe