CID 458

S-methylmethionine

Structural Information

Molecular Formula

C₆H₁₄NO₂S

SMILES

C[S+](C)CCC(C(=O)O)N

InChI

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

InChIKey

YDBYJHTYSHBBAU-UHFFFAOYSA-O

Compound name

(3-amino-3-carboxypropyl)-dimethylsulfanium

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 199
References: 6514
Patents: 164.07452 Da
Monoisotopic Mass: -3.0
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]+	165.08180	133.3
[M+Na]+	187.06374	138.5
[M-H]-	163.06724	132.0
[M+NH4]+	182.10834	152.7
[M+K]+	203.03768	132.0
[M+H-H2O]+	147.07178	131.0
[M+HCOO]-	209.07272	147.7
[M+CH3COO]-	223.08837	171.0
[M+Na-2H]-	185.04919	134.6
[M]+	164.07397	131.5
[M]-	164.07507	131.5

Literature stripe

literature stripe

Patent stripe

patents stripe