CID 85233

16002-29-2

Structural Information

Molecular Formula

C₆H₁₀O₄S

SMILES

COC(=O)CSCC(=O)OC

InChI

InChI=1S/C6H10O4S/c1-9-5(7)3-11-4-6(8)10-2/h3-4H2,1-2H3

InChIKey

ZQUQLLPRRJVUES-UHFFFAOYSA-N

Compound name

methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 178.02998 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]+	179.037256	135.9
[M+Na]+	201.019198	143.0
[M-H]-	177.022704	136.4
[M+NH4]+	196.063803	156.4
[M+K]+	216.993138	143.2
[M+H-H2O]+	161.027240	130.8
[M+HCOO]-	223.028181	153.5
[M+CH3COO]-	237.043831	177.5
[M+Na-2H]-	199.004646	137.3
[M]+	178.02943142	142.2
[M]-	178.03052858	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe