CID 6451421

S-(2-hydroxyethyl)-dl-homocysteine

Structural Information

Molecular Formula

C₆H₁₃NO₃S

SMILES

C(CSCCO)C(C(=O)O)N

InChI

InChI=1S/C6H13NO3S/c7-5(6(9)10)1-3-11-4-2-8/h5,8H,1-4,7H2,(H,9,10)

InChIKey

WKECILUJKOJNGE-UHFFFAOYSA-N

Compound name

2-amino-4-(2-hydroxyethylsulfanyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 179.06161 Da
Monoisotopic Mass: -2.6
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]+	180.068886	138.9
[M+Na]+	202.050828	143.7
[M-H]-	178.054334	135.6
[M+NH4]+	197.095433	157.1
[M+K]+	218.024768	141.6
[M+H-H2O]+	162.058870	133.5
[M+HCOO]-	224.059811	153.2
[M+CH3COO]-	238.075461	176.9
[M+Na-2H]-	200.036276	138.4
[M]+	179.06106142	138.8
[M]-	179.06215858	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe