CID 19137

4-(3-oxobutyl)phenyl acetate

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CC(=O)CCC1=CC=C(C=C1)OC(=O)C

InChI

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

InChIKey

UMIKWXDGXDJQJK-UHFFFAOYSA-N

Compound name

[4-(3-oxobutyl)phenyl] acetate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 12
References: 3524
Patents: 206.0943 Da
Monoisotopic Mass: 1.7
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	151.6
[M-H]-	205.08702	148.1
[M+NH4]+	224.12812	163.4
[M+K]+	245.05746	150.3
[M+H-H2O]+	189.09156	138.4
[M+HCOO]-	251.09250	167.1
[M+CH3COO]-	265.10815	186.8
[M+Na-2H]-	227.06897	148.0
[M]+	206.09375	147.4
[M]-	206.09485	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe