CID 54591255

877864-13-6

Structural Information

Molecular Formula

C₅H₁₀O₃S₂

SMILES

COC(=O)CSSCCO

InChI

InChI=1S/C5H10O3S2/c1-8-5(7)4-10-9-3-2-6/h6H,2-4H2,1H3

InChIKey

SHTCPUXJYSOEQT-UHFFFAOYSA-N

Compound name

methyl 2-(2-hydroxyethyldisulfanyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 182.00714 Da
Monoisotopic Mass: 0.1
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]+	183.01442	135.2
[M+Na]+	204.99636	141.8
[M-H]-	180.99986	133.9
[M+NH4]+	200.04096	154.8
[M+K]+	220.97030	139.2
[M+H-H2O]+	165.00440	130.0
[M+HCOO]-	227.00534	146.1
[M+CH3COO]-	241.02099	175.6
[M+Na-2H]-	202.98181	135.3
[M]+	182.00659	139.6
[M]-	182.00769	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe