CID 2849425

126647-12-9

Structural Information

Molecular Formula

C₆H₁₀N₂OS

SMILES

C1CC(=O)N(C1)CC(=S)N

InChI

InChI=1S/C6H10N2OS/c7-5(10)4-8-3-1-2-6(8)9/h1-4H2,(H2,7,10)

InChIKey

XKTLQMLVNPHALN-UHFFFAOYSA-N

Compound name

2-(2-oxopyrrolidin-1-yl)ethanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 7
Patents: 158.05139 Da
Monoisotopic Mass: -0.7
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]+	159.058666	133.3
[M+Na]+	181.040608	140.5
[M-H]-	157.044114	135.1
[M+NH4]+	176.085213	154.6
[M+K]+	197.014548	138.4
[M+H-H2O]+	141.048650	127.4
[M+HCOO]-	203.049591	149.9
[M+CH3COO]-	217.065241	175.9
[M+Na-2H]-	179.026056	132.8
[M]+	158.05084142	130.8
[M]-	158.05193858	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe