CID 11447120

3278-34-0

Structural Information

Molecular Formula

C₇H₁₂O₃S₂

SMILES

CCOC(=O)CSC(=S)OCC

InChI

InChI=1S/C7H12O3S2/c1-3-9-6(8)5-12-7(11)10-4-2/h3-5H2,1-2H3

InChIKey

RKRYBQILCOFTOM-UHFFFAOYSA-N

Compound name

ethyl 2-ethoxycarbothioylsulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 208.02278 Da
Monoisotopic Mass: 2.3
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]+	209.030056	143.4
[M+Na]+	231.011998	149.7
[M-H]-	207.015504	143.4
[M+NH4]+	226.056603	162.7
[M+K]+	246.985938	147.5
[M+H-H2O]+	191.020040	137.8
[M+HCOO]-	253.020981	154.3
[M+CH3COO]-	267.036631	182.7
[M+Na-2H]-	228.997446	142.0
[M]+	208.02223142	149.0
[M]-	208.02332858	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe