CID 11819343

Ethyl 2-carbamothioyl-2-methylacetate

Structural Information

Molecular Formula

C₆H₁₁NO₂S

SMILES

CCOC(=O)C(C)C(=S)N

InChI

InChI=1S/C6H11NO2S/c1-3-9-6(8)4(2)5(7)10/h4H,3H2,1-2H3,(H2,7,10)

InChIKey

LSQDXOUJTRKJEX-UHFFFAOYSA-N

Compound name

ethyl 3-amino-2-methyl-3-sulfanylidenepropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 161.05106 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]+	162.05834	134.7
[M+Na]+	184.04028	140.7
[M-H]-	160.04378	134.6
[M+NH4]+	179.08488	155.2
[M+K]+	200.01422	139.9
[M+H-H2O]+	144.04832	129.4
[M+HCOO]-	206.04926	151.0
[M+CH3COO]-	220.06491	179.2
[M+Na-2H]-	182.02573	133.9
[M]+	161.05051	135.6
[M]-	161.05161	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe