CID 62906526

4-(4-methoxybenzoyl)oxane

Structural Information

Molecular Formula

C₁₃H₁₆O₃

SMILES

COC1=CC=C(C=C1)C(=O)C2CCOCC2

InChI

InChI=1S/C13H16O3/c1-15-12-4-2-10(3-5-12)13(14)11-6-8-16-9-7-11/h2-5,11H,6-9H2,1H3

InChIKey

IINOPBXHLGRRGK-UHFFFAOYSA-N

Compound name

(4-methoxyphenyl)-(oxan-4-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 220.10994 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]+	221.11722	148.3
[M+Na]+	243.09916	153.2
[M-H]-	219.10266	154.9
[M+NH4]+	238.14376	164.8
[M+K]+	259.07310	152.7
[M+H-H2O]+	203.10720	141.1
[M+HCOO]-	265.10814	167.7
[M+CH3COO]-	279.12379	187.3
[M+Na-2H]-	241.08461	152.9
[M]+	220.10939	146.7
[M]-	220.11049	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe