CID 2088710

360045-22-3

Structural Information

Molecular Formula

C₆H₁₁NO₄S

SMILES

CS(=O)(=O)N1CCC[C@H]1C(=O)O

InChI

InChI=1S/C6H11NO4S/c1-12(10,11)7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1

InChIKey

OGVCJOXRWBEJDW-YFKPBYRVSA-N

Compound name

(2S)-1-methylsulfonylpyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 116
Patents: 193.04088 Da
Monoisotopic Mass: -0.4
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]+	194.04816	139.4
[M+Na]+	216.03010	147.1
[M-H]-	192.03360	140.5
[M+NH4]+	211.07470	159.0
[M+K]+	232.00404	145.8
[M+H-H2O]+	176.03814	134.6
[M+HCOO]-	238.03908	153.5
[M+CH3COO]-	252.05473	174.9
[M+Na-2H]-	214.01555	140.3
[M]+	193.04033	139.9
[M]-	193.04143	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe