CID 3053999

70637-00-2

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CC12COC(OC1)(OC2)C3=CC=CC=C3

InChI

InChI=1S/C12H14O3/c1-11-7-13-12(14-8-11,15-9-11)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3

InChIKey

AABIHIQZAWJEDT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 206.0943 Da
Monoisotopic Mass: 1.5
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	138.4
[M+Na]+	229.08352	144.4
[M-H]-	205.08702	140.8
[M+NH4]+	224.12812	161.2
[M+K]+	245.05746	146.0
[M+H-H2O]+	189.09156	131.4
[M+HCOO]-	251.09250	148.9
[M+CH3COO]-	265.10815	150.3
[M+Na-2H]-	227.06897	154.9
[M]+	206.09375	142.4
[M]-	206.09485	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe