CID 3074728

Cp 88895

Structural Information

Molecular Formula

C₇H₁₂O₄S

SMILES

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

InChI

InChI=1S/C7H12O4S/c1-5(8)11-6(7(9)10)3-4-12-2/h6H,3-4H2,1-2H3,(H,9,10)

InChIKey

UTGWZXSWRKCSSY-UHFFFAOYSA-N

Compound name

2-acetyloxy-4-methylsulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 192.04562 Da
Monoisotopic Mass: 0.8
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]+	193.05290	142.3
[M+Na]+	215.03484	149.5
[M+NH4]+	210.07944	148.1
[M+K]+	231.00878	145.0
[M-H]-	191.03834	139.2
[M+Na-2H]-	213.02029	142.4
[M]+	192.04507	142.4
[M]-	192.04617	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe