CID 135273

Calcium n-(hydroxymethyl)-dl-methionate

Structural Information

Molecular Formula

C₆H₁₃NO₃S

SMILES

CSCCC(C(=O)O)NCO

InChI

InChI=1S/C6H13NO3S/c1-11-3-2-5(6(9)10)7-4-8/h5,7-8H,2-4H2,1H3,(H,9,10)

InChIKey

WUNWNURVJGOTHZ-UHFFFAOYSA-N

Compound name

2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 179.06161 Da
Monoisotopic Mass: -2.4
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]+	180.06889	138.7
[M+Na]+	202.05083	143.4
[M-H]-	178.05433	135.9
[M+NH4]+	197.09543	157.1
[M+K]+	218.02477	141.7
[M+H-H2O]+	162.05887	133.3
[M+HCOO]-	224.05981	153.6
[M+CH3COO]-	238.07546	177.5
[M+Na-2H]-	200.03628	139.2
[M]+	179.06106	139.5
[M]-	179.06216	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe