CID 84913

Dimethyl 3,3'-dithiobispropionate

Structural Information

Molecular Formula

C₈H₁₄O₄S₂

SMILES

COC(=O)CCSSCCC(=O)OC

InChI

InChI=1S/C8H14O4S2/c1-11-7(9)3-5-13-14-6-4-8(10)12-2/h3-6H2,1-2H3

InChIKey

OSZKBWPMEPEYFU-UHFFFAOYSA-N

Compound name

methyl 3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 399
Patents: 238.03336 Da
Monoisotopic Mass: 0.6
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]+	239.04064	150.8
[M+Na]+	261.02258	156.4
[M-H]-	237.02608	150.4
[M+NH4]+	256.06718	168.7
[M+K]+	276.99652	154.3
[M+H-H2O]+	221.03062	144.8
[M+HCOO]-	283.03156	161.7
[M+CH3COO]-	297.04721	188.2
[M+Na-2H]-	259.00803	149.2
[M]+	238.03281	158.2
[M]-	238.03391	158.2

Literature stripe

literature stripe

Patent stripe

patents stripe