CID 90044

23255-41-6

Structural Information

Molecular Formula

C₈H₁₃NO₃S

SMILES

CC(=O)CC(=O)SCCNC(=O)C

InChI

InChI=1S/C8H13NO3S/c1-6(10)5-8(12)13-4-3-9-7(2)11/h3-5H2,1-2H3,(H,9,11)

InChIKey

JFTGQZKJAXFLDQ-UHFFFAOYSA-N

Compound name

S-(2-acetamidoethyl) 3-oxobutanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 203.06161 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]+	204.068886	145.3
[M+Na]+	226.050828	150.7
[M-H]-	202.054334	145.4
[M+NH4]+	221.095433	164.3
[M+K]+	242.024768	149.6
[M+H-H2O]+	186.058870	139.5
[M+HCOO]-	248.059811	162.0
[M+CH3COO]-	262.075461	186.3
[M+Na-2H]-	224.036276	144.8
[M]+	203.06106142	148.6
[M]-	203.06215858	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe