CID 2757377

Ethyl 4-(3-oxopropyl)benzoate

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

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

InChI

InChI=1S/C12H14O3/c1-2-15-12(14)11-7-5-10(6-8-11)4-3-9-13/h5-9H,2-4H2,1H3

InChIKey

XDGGHWSPLSWRIX-UHFFFAOYSA-N

Compound name

ethyl 4-(3-oxopropyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 131
Patents: 206.0943 Da
Monoisotopic Mass: 2.4
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]+	207.10158	144.4
[M+Na]+	229.08352	151.8
[M-H]-	205.08702	148.0
[M+NH4]+	224.12812	163.5
[M+K]+	245.05746	150.1
[M+H-H2O]+	189.09156	138.3
[M+HCOO]-	251.09250	168.1
[M+CH3COO]-	265.10815	186.0
[M+Na-2H]-	227.06897	149.2
[M]+	206.09375	148.1
[M]-	206.09485	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe