CID 3016304

Refchem:1084867

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

CCOC(=O)C=C(C)C=O

InChI

InChI=1S/C7H10O3/c1-3-10-7(9)4-6(2)5-8/h4-5H,3H2,1-2H3

InChIKey

YLFXEUMFBVGYEL-UHFFFAOYSA-N

Compound name

ethyl 3-methyl-4-oxobut-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 168
Patents: 142.06299 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]+	143.070266	128.2
[M+Na]+	165.052208	135.6
[M-H]-	141.055714	128.7
[M+NH4]+	160.096813	149.8
[M+K]+	181.026148	135.7
[M+H-H2O]+	125.060250	123.8
[M+HCOO]-	187.061191	151.1
[M+CH3COO]-	201.076841	173.7
[M+Na-2H]-	163.037656	132.4
[M]+	142.06244142	130.7
[M]-	142.06353858	130.7

Literature stripe

literature stripe

Patent stripe

patents stripe