CID 15524433

Methyl 3-aminothiolane-3-carboxylate

Structural Information

Molecular Formula

C₆H₁₁NO₂S

SMILES

COC(=O)C1(CCSC1)N

InChI

InChI=1S/C6H11NO2S/c1-9-5(8)6(7)2-3-10-4-6/h2-4,7H2,1H3

InChIKey

OHHUWVUKFNDQPE-UHFFFAOYSA-N

Compound name

methyl 3-aminothiolane-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 161.05106 Da
Monoisotopic Mass: -0.2
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]+	162.058336	133.3
[M+Na]+	184.040278	140.0
[M-H]-	160.043784	136.3
[M+NH4]+	179.084883	157.5
[M+K]+	200.014218	139.2
[M+H-H2O]+	144.048320	128.9
[M+HCOO]-	206.049261	151.2
[M+CH3COO]-	220.064911	173.9
[M+Na-2H]-	182.025726	135.2
[M]+	161.05051142	132.3
[M]-	161.05160858	132.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe