CID 257499

20069-28-7

Structural Information

Molecular Formula

C₇H₁₁NO₂S₂

SMILES

C1CCN(C1)C(=S)SCC(=O)O

InChI

InChI=1S/C7H11NO2S2/c9-6(10)5-12-7(11)8-3-1-2-4-8/h1-5H2,(H,9,10)

InChIKey

IHGSPAKPEOTIGY-UHFFFAOYSA-N

Compound name

2-(pyrrolidine-1-carbothioylsulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 205.02312 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]+	206.03040	144.7
[M+Na]+	228.01234	151.4
[M+NH4]+	223.05694	152.0
[M+K]+	243.98628	145.5
[M-H]-	204.01584	143.8
[M+Na-2H]-	225.99779	145.2
[M]+	205.02257	145.9
[M]-	205.02367	145.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.