CID 64684

Methionine methyl ester

Structural Information

Molecular Formula

C₆H₁₃NO₂S

SMILES

COC(=O)[C@H](CCSC)N

InChI

InChI=1S/C6H13NO2S/c1-9-6(8)5(7)3-4-10-2/h5H,3-4,7H2,1-2H3/t5-/m0/s1

InChIKey

UIHPNZDZCOEZEN-YFKPBYRVSA-N

Compound name

methyl (2S)-2-amino-4-methylsulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 216
References: 3107
Patents: 163.0667 Da
Monoisotopic Mass: 0.2
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]+	164.07398	135.6
[M+Na]+	186.05592	141.5
[M-H]-	162.05942	135.4
[M+NH4]+	181.10052	156.1
[M+K]+	202.02986	140.9
[M+H-H2O]+	146.06396	130.1
[M+HCOO]-	208.06490	152.7
[M+CH3COO]-	222.08055	179.2
[M+Na-2H]-	184.04137	135.9
[M]+	163.06615	137.8
[M]-	163.06725	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe