CID 847

Dl-methionine sulfoxide

Structural Information

Molecular Formula

C₅H₁₁NO₃S

SMILES

CS(=O)CCC(C(=O)O)N

InChI

InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)

InChIKey

QEFRNWWLZKMPFJ-UHFFFAOYSA-N

Compound name

2-amino-4-methylsulfinylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 490
References: 45131
Patents: 165.04596 Da
Monoisotopic Mass: -4.1
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]+	166.05324	134.0
[M+Na]+	188.03518	139.7
[M-H]-	164.03868	132.4
[M+NH4]+	183.07978	153.3
[M+K]+	204.00912	138.6
[M+H-H2O]+	148.04322	128.7
[M+HCOO]-	210.04416	149.2
[M+CH3COO]-	224.05981	176.4
[M+Na-2H]-	186.02063	133.2
[M]+	165.04541	134.0
[M]-	165.04651	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe