CID 155393

70637-04-6

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

CC(C)C12COC(OC1)(OC2)C3=CC=CC=C3

InChI

InChI=1S/C14H18O3/c1-11(2)13-8-15-14(16-9-13,17-10-13)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

InChIKey

SKHLJGUMKUMLFO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 234.1256 Da
Monoisotopic Mass: 2.3
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]+	235.132876	149.2
[M+Na]+	257.114818	154.0
[M-H]-	233.118324	151.2
[M+NH4]+	252.159423	170.8
[M+K]+	273.088758	155.6
[M+H-H2O]+	217.122860	142.1
[M+HCOO]-	279.123801	157.9
[M+CH3COO]-	293.139451	160.1
[M+Na-2H]-	255.100266	163.3
[M]+	234.12505142	153.2
[M]-	234.12614858	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe