CID 420619

Nsc125385

Structural Information

Molecular Formula

C₉H₁₃NO₂S₂

SMILES

CC1=CC=C(C=C1)S(=O)(=O)SCCN

InChI

InChI=1S/C9H13NO2S2/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7,10H2,1H3

InChIKey

NSLDNYNNGHXEPN-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)sulfonylsulfanylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 231.03877 Da
Monoisotopic Mass: 1.0
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]+	232.04605	147.7
[M+Na]+	254.02799	155.7
[M-H]-	230.03149	150.6
[M+NH4]+	249.07259	165.7
[M+K]+	270.00193	150.5
[M+H-H2O]+	214.03603	141.6
[M+HCOO]-	276.03697	160.5
[M+CH3COO]-	290.05262	188.0
[M+Na-2H]-	252.01344	149.7
[M]+	231.03822	149.7
[M]-	231.03932	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe