CID 62572

Ethyl 3-hydroxybutyrate

Structural Information

Molecular Formula

C₆H₁₂O₃

SMILES

CCOC(=O)CC(C)O

InChI

InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3

InChIKey

OMSUIQOIVADKIM-UHFFFAOYSA-N

Compound name

ethyl 3-hydroxybutanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 20
References: 4382
Patents: 132.07864 Da
Monoisotopic Mass: 0.2
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]+	133.085916	127.7
[M+Na]+	155.067858	134.4
[M-H]-	131.071364	126.8
[M+NH4]+	150.112463	149.1
[M+K]+	171.041798	135.0
[M+H-H2O]+	115.075900	123.4
[M+HCOO]-	177.076841	149.0
[M+CH3COO]-	191.092491	170.5
[M+Na-2H]-	153.053306	131.8
[M]+	132.07809142	129.4
[M]-	132.07918858	129.4

Literature stripe

literature stripe

Patent stripe

patents stripe