CID 19872333

114099-96-6

Structural Information

Molecular Formula

C₁₀H₁₄O₄

SMILES

CCCC(=O)OC1=C(OC(C1=O)C)C

InChI

InChI=1S/C10H14O4/c1-4-5-8(11)14-10-7(3)13-6(2)9(10)12/h6H,4-5H2,1-3H3

InChIKey

JOLGAERKCZYHLF-UHFFFAOYSA-N

Compound name

(2,5-dimethyl-4-oxofuran-3-yl) butanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 69
Patents: 198.0892 Da
Monoisotopic Mass: 1.6
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]+	199.096476	140.4
[M+Na]+	221.078418	149.3
[M-H]-	197.081924	145.2
[M+NH4]+	216.123023	160.8
[M+K]+	237.052358	149.8
[M+H-H2O]+	181.086460	135.8
[M+HCOO]-	243.087401	163.3
[M+CH3COO]-	257.103051	184.9
[M+Na-2H]-	219.063866	142.9
[M]+	198.08865142	145.4
[M]-	198.08974858	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe