CID 71587819

Ethyl maltol isobutyrate

Structural Information

Molecular Formula

C₁₁H₁₄O₄

SMILES

CCC1=C(C(=O)C=CO1)OC(=O)C(C)C

InChI

InChI=1S/C11H14O4/c1-4-9-10(8(12)5-6-14-9)15-11(13)7(2)3/h5-7H,4H2,1-3H3

InChIKey

AQLJHZDIKBDZFS-UHFFFAOYSA-N

Compound name

(2-ethyl-4-oxopyran-3-yl) 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 23
Patents: 210.0892 Da
Monoisotopic Mass: 1.9
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]+	211.096476	142.5
[M+Na]+	233.078418	151.1
[M-H]-	209.081924	147.4
[M+NH4]+	228.123023	160.5
[M+K]+	249.052358	151.6
[M+H-H2O]+	193.086460	136.7
[M+HCOO]-	255.087401	164.9
[M+CH3COO]-	269.103051	187.3
[M+Na-2H]-	231.063866	147.0
[M]+	210.08865142	147.7
[M]-	210.08974858	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe