CID 100063

28809-04-3

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂S

SMILES

C1=CN=CC=C1CCSCC(C(=O)O)N

InChI

InChI=1S/C10H14N2O2S/c11-9(10(13)14)7-15-6-3-8-1-4-12-5-2-8/h1-2,4-5,9H,3,6-7,11H2,(H,13,14)

InChIKey

OBAZTSDKFIRVPD-UHFFFAOYSA-N

Compound name

2-amino-3-(2-pyridin-4-ylethylsulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 42
Patents: 226.0776 Da
Monoisotopic Mass: -1.8
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]+	227.08488	149.5
[M+Na]+	249.06682	154.9
[M-H]-	225.07032	149.5
[M+NH4]+	244.11142	165.2
[M+K]+	265.04076	151.4
[M+H-H2O]+	209.07486	142.4
[M+HCOO]-	271.07580	164.6
[M+CH3COO]-	285.09145	187.3
[M+Na-2H]-	247.05227	150.7
[M]+	226.07705	149.6
[M]-	226.07815	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe