CID 437594

85391-05-5

Structural Information

Molecular Formula

C₈H₁₇NO₂S

SMILES

CC(C)OC(=O)C(CCSC)N

InChI

InChI=1S/C8H17NO2S/c1-6(2)11-8(10)7(9)4-5-12-3/h6-7H,4-5,9H2,1-3H3

InChIKey

WLUAUPQSKOQURS-UHFFFAOYSA-N

Compound name

propan-2-yl 2-amino-4-methylsulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 176
Patents: 191.098 Da
Monoisotopic Mass: 1.0
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]+	192.105276	144.9
[M+Na]+	214.087218	149.8
[M-H]-	190.090724	144.4
[M+NH4]+	209.131823	164.3
[M+K]+	230.061158	149.1
[M+H-H2O]+	174.095260	139.2
[M+HCOO]-	236.096201	160.4
[M+CH3COO]-	250.111851	186.1
[M+Na-2H]-	212.072666	143.2
[M]+	191.09745142	147.3
[M]-	191.09854858	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe