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: 21
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]+	147.04743	131.8
[M+Na]+	169.02937	141.1
[M+NH4]+	164.07397	139.5
[M+K]+	185.00331	134.6
[M-H]-	145.03287	130.7
[M+Na-2H]-	167.01482	134.0
[M]+	146.03960	133.0
[M]-	146.04070	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe