CID 97248

Dimethylaminoethanethiol s-sulfate

Structural Information

Molecular Formula

C₄H₁₁NO₃S₂

SMILES

CN(C)CCSS(=O)(=O)O

InChI

InChI=1S/C4H11NO3S2/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H,6,7,8)

InChIKey

RRJZGRCYRQRMEO-UHFFFAOYSA-N

Compound name

1-(dimethylamino)-2-sulfosulfanylethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 185.01804 Da
Monoisotopic Mass: -2.7
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]+	186.02532	139.3
[M+Na]+	208.00726	146.3
[M+NH4]+	203.05186	146.2
[M+K]+	223.98120	139.8
[M-H]-	184.01076	137.6
[M+Na-2H]-	205.99271	140.3
[M]+	185.01749	140.5
[M]-	185.01859	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe