CID 146049802

Methyl 2-[2-amino-n-methyl-3-(methylsulfanyl)propanamido]acetate hydrochloride

Structural Information

Molecular Formula

C₈H₁₆N₂O₃S

SMILES

CN(CC(=O)OC)C(=O)C(CSC)N

InChI

InChI=1S/C8H16N2O3S/c1-10(4-7(11)13-2)8(12)6(9)5-14-3/h6H,4-5,9H2,1-3H3

InChIKey

FJJMLQQWUYUUTQ-UHFFFAOYSA-N

Compound name

methyl 2-[(2-amino-3-methylsulfanylpropanoyl)-methylamino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 220.08817 Da
Monoisotopic Mass: -0.6
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]+	221.095446	150.9
[M+Na]+	243.077388	155.2
[M-H]-	219.080894	151.7
[M+NH4]+	238.121993	169.2
[M+K]+	259.051328	155.7
[M+H-H2O]+	203.085430	144.2
[M+HCOO]-	265.086371	168.2
[M+CH3COO]-	279.102021	195.0
[M+Na-2H]-	241.062836	149.0
[M]+	220.08762142	154.3
[M]-	220.08871858	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.