CID 89558

1-[(4-methylphenyl)sulfonyl]-5-oxoproline

Structural Information

Molecular Formula

C₁₂H₁₃NO₅S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2C(CCC2=O)C(=O)O

InChI

InChI=1S/C12H13NO5S/c1-8-2-4-9(5-3-8)19(17,18)13-10(12(15)16)6-7-11(13)14/h2-5,10H,6-7H2,1H3,(H,15,16)

InChIKey

AIQSXWLOKKCHFH-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 283.05145 Da
Monoisotopic Mass: 0.9
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]+	284.058726	160.6
[M+Na]+	306.040668	168.9
[M-H]-	282.044174	165.3
[M+NH4]+	301.085273	176.6
[M+K]+	322.014608	165.8
[M+H-H2O]+	266.048710	154.9
[M+HCOO]-	328.049651	174.8
[M+CH3COO]-	342.065301	192.5
[M+Na-2H]-	304.026116	160.3
[M]+	283.05090142	162.5
[M]-	283.05199858	162.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe