CID 105844

Maltyl butyrate

Structural Information

Molecular Formula

C₁₀H₁₂O₄

SMILES

CCCC(=O)OC1=C(OC=CC1=O)C

InChI

InChI=1S/C10H12O4/c1-3-4-9(12)14-10-7(2)13-6-5-8(10)11/h5-6H,3-4H2,1-2H3

InChIKey

IBRABNUUJKNXOB-UHFFFAOYSA-N

Compound name

(2-methyl-4-oxopyran-3-yl) butanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 31
Patents: 196.07356 Da
Monoisotopic Mass: 1.3
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]+	197.080836	137.8
[M+Na]+	219.062778	147.0
[M-H]-	195.066284	142.8
[M+NH4]+	214.107383	156.4
[M+K]+	235.036718	147.3
[M+H-H2O]+	179.070820	132.0
[M+HCOO]-	241.071761	161.5
[M+CH3COO]-	255.087411	183.3
[M+Na-2H]-	217.048226	144.0
[M]+	196.07301142	143.2
[M]-	196.07410858	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe