CID 538325

S-ethyl acetothioacetate

Structural Information

Molecular Formula

C₆H₁₀O₂S

SMILES

CCSC(=O)CC(=O)C

InChI

InChI=1S/C6H10O2S/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3

InChIKey

OMERQNHZTBWLMZ-UHFFFAOYSA-N

Compound name

S-ethyl 3-oxobutanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 146.04015 Da
Monoisotopic Mass: 0.9
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]+	147.047426	129.3
[M+Na]+	169.029368	136.6
[M-H]-	145.032874	130.0
[M+NH4]+	164.073973	151.2
[M+K]+	185.003308	135.9
[M+H-H2O]+	129.037410	124.7
[M+HCOO]-	191.038351	146.4
[M+CH3COO]-	205.054001	174.2
[M+Na-2H]-	167.014816	130.5
[M]+	146.03960142	132.8
[M]-	146.04069858	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe