CID 228215

Dihomomethionine

Structural Information

Molecular Formula

C₇H₁₅NO₂S

SMILES

CSCCCCC(C(=O)O)N

InChI

InChI=1S/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)

InChIKey

FBWIRBFZWNIGJC-UHFFFAOYSA-N

Compound name

2-amino-6-methylsulfanylhexanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 194
Patents: 177.08235 Da
Monoisotopic Mass: -1.5
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]+	178.08963	140.2
[M+Na]+	200.07157	145.2
[M-H]-	176.07507	138.2
[M+NH4]+	195.11617	159.3
[M+K]+	216.04551	143.3
[M+H-H2O]+	160.07961	134.7
[M+HCOO]-	222.08055	155.4
[M+CH3COO]-	236.09620	180.3
[M+Na-2H]-	198.05702	139.6
[M]+	177.08180	140.9
[M]-	177.08290	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe