CID 31562

Bis(2-aminoethylthio)acetic acid dihydrochloride

Structural Information

Molecular Formula

C₆H₁₄N₂O₂S₂

SMILES

C(CSC(C(=O)O)SCCN)N

InChI

InChI=1S/C6H14N2O2S2/c7-1-3-11-6(5(9)10)12-4-2-8/h6H,1-4,7-8H2,(H,9,10)

InChIKey

UTRSJXXFYSBAQA-UHFFFAOYSA-N

Compound name

2,2-bis(2-aminoethylsulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 210.04967 Da
Monoisotopic Mass: -2.9
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]+	211.05695	142.9
[M+Na]+	233.03889	146.8
[M-H]-	209.04239	139.6
[M+NH4]+	228.08349	159.7
[M+K]+	249.01283	142.7
[M+H-H2O]+	193.04693	136.4
[M+HCOO]-	255.04787	152.4
[M+CH3COO]-	269.06352	186.6
[M+Na-2H]-	231.02434	140.6
[M]+	210.04912	141.9
[M]-	210.05022	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe