CID 90972

Ethyl 2-(methyldithio)propionate

Structural Information

Molecular Formula

C₆H₁₂O₂S₂

SMILES

CCOC(=O)C(C)SSC

InChI

InChI=1S/C6H12O2S2/c1-4-8-6(7)5(2)10-9-3/h5H,4H2,1-3H3

InChIKey

DZOQRCWJNNRVPT-UHFFFAOYSA-N

Compound name

ethyl 2-(methyldisulfanyl)propanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 125
Patents: 180.02788 Da
Monoisotopic Mass: 1.6
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]+	181.03516	136.0
[M+Na]+	203.01710	142.6
[M-H]-	179.02060	136.2
[M+NH4]+	198.06170	156.5
[M+K]+	218.99104	140.8
[M+H-H2O]+	163.02514	130.7
[M+HCOO]-	225.02608	146.8
[M+CH3COO]-	239.04173	180.1
[M+Na-2H]-	201.00255	134.9
[M]+	180.02733	140.7
[M]-	180.02843	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe