CID 563071

10019-95-1

Structural Information

Molecular Formula

C₁₁H₁₃NO₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2=O

InChI

InChI=1S/C11H13NO3S/c1-9-4-6-10(7-5-9)16(14,15)12-8-2-3-11(12)13/h4-7H,2-3,8H2,1H3

InChIKey

AAXCXJDQWSSCHL-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)sulfonylpyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 21
Patents: 239.06161 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]+	240.06889	151.6
[M+Na]+	262.05083	160.7
[M-H]-	238.05433	157.6
[M+NH4]+	257.09543	170.4
[M+K]+	278.02477	157.5
[M+H-H2O]+	222.05887	145.6
[M+HCOO]-	284.05981	168.3
[M+CH3COO]-	298.07546	186.3
[M+Na-2H]-	260.03628	153.2
[M]+	239.06106	153.0
[M]-	239.06216	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe