CID 99914

569-37-9

Structural Information

Molecular Formula

C₁₃H₁₄O₄

SMILES

CCOC(=O)C(C(=O)C)C(=O)C1=CC=CC=C1

InChI

InChI=1S/C13H14O4/c1-3-17-13(16)11(9(2)14)12(15)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3

InChIKey

CMJWTVYVMCEPGG-UHFFFAOYSA-N

Compound name

ethyl 2-benzoyl-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 234.0892 Da
Monoisotopic Mass: 1.9
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]+	235.096476	151.2
[M+Na]+	257.078418	156.7
[M-H]-	233.081924	154.5
[M+NH4]+	252.123023	168.5
[M+K]+	273.052358	156.2
[M+H-H2O]+	217.086460	144.9
[M+HCOO]-	279.087401	172.0
[M+CH3COO]-	293.103051	191.7
[M+Na-2H]-	255.063866	152.5
[M]+	234.08865142	153.7
[M]-	234.08974858	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe