CID 89034

L-methionine sulfoximine

Structural Information

Molecular Formula

C₅H₁₂N₂O₃S

SMILES

CS(=N)(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1

InChIKey

SXTAYKAGBXMACB-DPVSGNNYSA-N

Compound name

(2S)-2-amino-4-(methylsulfonimidoyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1569
References: 9374
Patents: 180.05687 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]+	181.064146	136.7
[M+Na]+	203.046088	142.3
[M-H]-	179.049594	135.0
[M+NH4]+	198.090693	155.0
[M+K]+	219.020028	140.4
[M+H-H2O]+	163.054130	131.4
[M+HCOO]-	225.055071	152.5
[M+CH3COO]-	239.070721	180.1
[M+Na-2H]-	201.031536	138.3
[M]+	180.05632142	135.2
[M]-	180.05741858	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe