CID 22266650

Trihomomethionine

Structural Information

Molecular Formula

C₈H₁₇NO₂S

SMILES

CSCCCCCC(C(=O)O)N

InChI

InChI=1S/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)

InChIKey

UKDJCWUSWYBRDM-UHFFFAOYSA-N

Compound name

2-amino-7-methylsulfanylheptanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 18
Patents: 191.098 Da
Monoisotopic Mass: -1.1
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]+	192.10528	144.6
[M+Na]+	214.08722	149.1
[M-H]-	190.09072	142.4
[M+NH4]+	209.13182	163.1
[M+K]+	230.06116	147.0
[M+H-H2O]+	174.09526	138.9
[M+HCOO]-	236.09620	159.5
[M+CH3COO]-	250.11185	183.3
[M+Na-2H]-	212.07267	143.5
[M]+	191.09745	145.7
[M]-	191.09855	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe