CID 74161

Propanoic acid, 3,3'-dithiobis-, diethyl ester

Structural Information

Molecular Formula

C₁₀H₁₈O₄S₂

SMILES

CCOC(=O)CCSSCCC(=O)OCC

InChI

InChI=1S/C10H18O4S2/c1-3-13-9(11)5-7-15-16-8-6-10(12)14-4-2/h3-8H2,1-2H3

InChIKey

DHWICUSCZFUOKA-UHFFFAOYSA-N

Compound name

ethyl 3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 128
Patents: 266.06464 Da
Monoisotopic Mass: 1.3
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]+	267.07192	159.3
[M+Na]+	289.05386	164.1
[M-H]-	265.05736	158.5
[M+NH4]+	284.09846	176.1
[M+K]+	305.02780	161.5
[M+H-H2O]+	249.06190	152.9
[M+HCOO]-	311.06284	169.6
[M+CH3COO]-	325.07849	194.0
[M+Na-2H]-	287.03931	156.8
[M]+	266.06409	167.5
[M]-	266.06519	167.5

Literature stripe

literature stripe

Patent stripe

patents stripe