CID 396182

Nsc701730

Structural Information

Molecular Formula

C₁₁H₁₄O₄S₂

SMILES

CCOC(=O)CCSS(=O)(=O)C1=CC=CC=C1

InChI

InChI=1S/C11H14O4S2/c1-2-15-11(12)8-9-16-17(13,14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

InChIKey

VFJMWEPYGNPHFQ-UHFFFAOYSA-N

Compound name

ethyl 3-(benzenesulfonylsulfanyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 274.03336 Da
Monoisotopic Mass: 1.8
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]+	275.04064	159.6
[M+Na]+	297.02258	166.4
[M-H]-	273.02608	162.6
[M+NH4]+	292.06718	176.0
[M+K]+	312.99652	162.4
[M+H-H2O]+	257.03062	153.2
[M+HCOO]-	319.03156	171.3
[M+CH3COO]-	333.04721	191.9
[M+Na-2H]-	295.00803	161.2
[M]+	274.03281	165.3
[M]-	274.03391	165.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe