CID 691957

51077-01-1

Structural Information

Molecular Formula

C₁₂H₁₅NO₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H]2C(=O)O

InChI

InChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m0/s1

InChIKey

CGPHGPCHVUSFFA-NSHDSACASA-N

Compound name

(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 533
Patents: 269.07217 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]+	270.079446	159.1
[M+Na]+	292.061388	166.6
[M-H]-	268.064894	163.6
[M+NH4]+	287.105993	175.7
[M+K]+	308.035328	163.5
[M+H-H2O]+	252.069430	153.2
[M+HCOO]-	314.070371	173.1
[M+CH3COO]-	328.086021	189.8
[M+Na-2H]-	290.046836	159.1
[M]+	269.07162142	159.9
[M]-	269.07271858	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.