CID 424083

3-((2-aminoethyl)dithio)alanine

Structural Information

Molecular Formula

C₅H₁₂N₂O₂S₂

SMILES

C(CSSCC(C(=O)O)N)N

InChI

InChI=1S/C5H12N2O2S2/c6-1-2-10-11-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)

InChIKey

WYQFVGPQTGCDJH-UHFFFAOYSA-N

Compound name

2-amino-3-(2-aminoethyldisulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 196.03403 Da
Monoisotopic Mass: -3.6
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]+	197.04131	138.9
[M+Na]+	219.02325	143.2
[M-H]-	195.02675	135.8
[M+NH4]+	214.06785	156.2
[M+K]+	234.99719	139.3
[M+H-H2O]+	179.03129	132.5
[M+HCOO]-	241.03223	148.7
[M+CH3COO]-	255.04788	183.6
[M+Na-2H]-	217.00870	136.9
[M]+	196.03348	137.4
[M]-	196.03458	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe