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: 53
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	140.9
[M+Na]+	215.03484	146.8
[M-H]-	191.03834	139.8
[M+NH4]+	210.07944	159.9
[M+K]+	231.00878	146.3
[M+H-H2O]+	175.04288	135.9
[M+HCOO]-	237.04382	155.6
[M+CH3COO]-	251.05947	179.4
[M+Na-2H]-	213.02029	140.2
[M]+	192.04507	145.1
[M]-	192.04617	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe