CID 170485

Methyl isodehydroacetate

Structural Information

Molecular Formula

C₉H₁₀O₄

SMILES

CC1=CC(=O)OC(=C1C(=O)OC)C

InChI

InChI=1S/C9H10O4/c1-5-4-7(10)13-6(2)8(5)9(11)12-3/h4H,1-3H3

InChIKey

VLYBFLKIZIACQH-UHFFFAOYSA-N

Compound name

methyl 2,4-dimethyl-6-oxopyran-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 14
Patents: 182.0579 Da
Monoisotopic Mass: 0.6
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]+	183.06518	134.2
[M+Na]+	205.04712	147.6
[M+NH4]+	200.09172	141.4
[M+K]+	221.02106	143.2
[M-H]-	181.05062	136.4
[M+Na-2H]-	203.03257	139.6
[M]+	182.05735	136.7
[M]-	182.05845	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe