CID 20049

Thialysine

Structural Information

Molecular Formula

C₅H₁₂N₂O₂S

SMILES

C(CSCC(C(=O)O)N)N

InChI

InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)

InChIKey

GHSJKUNUIHUPDF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 147
References: 4929
Patents: 164.06195 Da
Monoisotopic Mass: -3.7
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]+	165.06923	134.6
[M+Na]+	187.05117	140.1
[M+NH4]+	182.09577	140.9
[M+K]+	203.02511	135.7
[M-H]-	163.05467	133.1
[M+Na-2H]-	185.03662	135.1
[M]+	164.06140	134.7
[M]-	164.06250	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe