CID 3859249

63674-52-2

Structural Information

Molecular Formula

C₁₂H₁₃NO₃S

SMILES

CSC1=CC=CC(=C1)N2CC(CC2=O)C(=O)O

InChI

InChI=1S/C12H13NO3S/c1-17-10-4-2-3-9(6-10)13-7-8(12(15)16)5-11(13)14/h2-4,6,8H,5,7H2,1H3,(H,15,16)

InChIKey

NHDHIMKQGYJLII-UHFFFAOYSA-N

Compound name

1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 251.06161 Da
Monoisotopic Mass: 1.0
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]+	252.068886	155.0
[M+Na]+	274.050828	163.0
[M-H]-	250.054334	159.5
[M+NH4]+	269.095433	172.6
[M+K]+	290.024768	159.4
[M+H-H2O]+	234.058870	148.8
[M+HCOO]-	296.059811	170.1
[M+CH3COO]-	310.075461	189.2
[M+Na-2H]-	272.036276	153.1
[M]+	251.06106142	155.9
[M]-	251.06215858	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe