CID 516570

Chembl54133

Structural Information

Molecular Formula

C₇H₁₄N₂O₂S₂

SMILES

CC(=O)N[C@@H](CS)C(=O)NCCS

InChI

InChI=1S/C7H14N2O2S2/c1-5(10)9-6(4-13)7(11)8-2-3-12/h6,12-13H,2-4H2,1H3,(H,8,11)(H,9,10)/t6-/m0/s1

InChIKey

FYQBKQCYPYVAAK-LURJTMIESA-N

Compound name

(2R)-2-acetamido-3-sulfanyl-N-(2-sulfanylethyl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 222.04967 Da
Monoisotopic Mass: -0.5
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]+	223.05695	147.9
[M+Na]+	245.03889	152.0
[M-H]-	221.04239	147.2
[M+NH4]+	240.08349	165.5
[M+K]+	261.01283	149.2
[M+H-H2O]+	205.04693	141.2
[M+HCOO]-	267.04787	159.0
[M+CH3COO]-	281.06352	191.8
[M+Na-2H]-	243.02434	146.4
[M]+	222.04912	149.7
[M]-	222.05022	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe