CID 6009828

62054-49-3

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/b6-4+

InChIKey

YLFXEUMFBVGYEL-GQCTYLIASA-N

Compound name

ethyl (E)-3-methyl-4-oxobut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
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]+	143.07027	128.2
[M+Na]+	165.05221	135.6
[M-H]-	141.05571	128.7
[M+NH4]+	160.09681	149.8
[M+K]+	181.02615	135.7
[M+H-H2O]+	125.06025	123.8
[M+HCOO]-	187.06119	151.1
[M+CH3COO]-	201.07684	173.7
[M+Na-2H]-	163.03766	132.4
[M]+	142.06244	130.7
[M]-	142.06354	130.7

Literature stripe

literature stripe

Patent stripe

patents stripe