CID 5369605

Ethyl 3-benzoylacrylate

Structural Information

Molecular Formula

C₁₂H₁₂O₃

SMILES

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

InChI

InChI=1S/C12H12O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+

InChIKey

ACXLBHHUHSJENU-CMDGGOBGSA-N

Compound name

ethyl (E)-4-oxo-4-phenylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 229
Patents: 204.07864 Da
Monoisotopic Mass: 2.2
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]+	205.08592	144.2
[M+Na]+	227.06786	150.8
[M-H]-	203.07136	147.5
[M+NH4]+	222.11246	163.0
[M+K]+	243.04180	148.9
[M+H-H2O]+	187.07590	138.0
[M+HCOO]-	249.07684	167.1
[M+CH3COO]-	263.09249	184.1
[M+Na-2H]-	225.05331	148.4
[M]+	204.07809	146.0
[M]-	204.07919	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe