CID 19137

3572-06-3

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: 3854
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]+	207.101576	144.4
[M+Na]+	229.083518	151.6
[M-H]-	205.087024	148.1
[M+NH4]+	224.128123	163.4
[M+K]+	245.057458	150.3
[M+H-H2O]+	189.091560	138.4
[M+HCOO]-	251.092501	167.1
[M+CH3COO]-	265.108151	186.8
[M+Na-2H]-	227.068966	148.0
[M]+	206.09375142	147.4
[M]-	206.09484858	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe