CID 146049697

2-[2-amino-n-methyl-3-(methylsulfanyl)propanamido]acetic acid hydrochloride

Structural Information

Molecular Formula

C₇H₁₄N₂O₃S

SMILES

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

InChI

InChI=1S/C7H14N2O3S/c1-9(3-6(10)11)7(12)5(8)4-13-2/h5H,3-4,8H2,1-2H3,(H,10,11)

InChIKey

RTSXWFCXHLQRKO-UHFFFAOYSA-N

Compound name

2-[(2-amino-3-methylsulfanylpropanoyl)-methylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 206.07251 Da
Monoisotopic Mass: -3.2
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]+	207.079786	146.5
[M+Na]+	229.061728	150.6
[M-H]-	205.065234	145.9
[M+NH4]+	224.106333	164.4
[M+K]+	245.035668	150.5
[M+H-H2O]+	189.069770	140.1
[M+HCOO]-	251.070711	162.5
[M+CH3COO]-	265.086361	190.2
[M+Na-2H]-	227.047176	144.5
[M]+	206.07196142	147.6
[M]-	206.07305858	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.