CID 3054001

70637-02-4

Structural Information

Molecular Formula

C₁₃H₁₆O₃

SMILES

CCC12COC(OC1)(OC2)C3=CC=CC=C3

InChI

InChI=1S/C13H16O3/c1-2-12-8-14-13(15-9-12,16-10-12)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3

InChIKey

YXQANRITUWTASV-UHFFFAOYSA-N

Compound name

4-ethyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 332
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]+	221.117216	143.1
[M+Na]+	243.099158	148.7
[M-H]-	219.102664	145.3
[M+NH4]+	238.143763	165.4
[M+K]+	259.073098	150.0
[M+H-H2O]+	203.107200	136.0
[M+HCOO]-	265.108141	153.3
[M+CH3COO]-	279.123791	154.6
[M+Na-2H]-	241.084606	159.0
[M]+	220.10939142	147.5
[M]-	220.11048858	147.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe