CID 76508

3082-77-7

Structural Information

Molecular Formula

C₇H₁₅NO₂S

SMILES

CCOC(=O)[C@H](CCSC)N

InChI

InChI=1S/C7H15NO2S/c1-3-10-7(9)6(8)4-5-11-2/h6H,3-5,8H2,1-2H3/t6-/m0/s1

InChIKey

ARJXIGOIOGJAKR-LURJTMIESA-N

Compound name

ethyl (2S)-2-amino-4-methylsulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 931
Patents: 177.08235 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]+	178.089626	140.0
[M+Na]+	200.071568	145.6
[M-H]-	176.075074	139.7
[M+NH4]+	195.116173	160.0
[M+K]+	216.045508	144.7
[M+H-H2O]+	160.079610	134.4
[M+HCOO]-	222.080551	156.9
[M+CH3COO]-	236.096201	182.2
[M+Na-2H]-	198.057016	139.9
[M]+	177.08180142	142.6
[M]-	177.08289858	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe