CID 3076495

131505-50-5

Structural Information

Molecular Formula

C₁₆H₁₆O₃

SMILES

C#CC1=CC=C(C=C1)C23OCC(CO2)(CO3)C4CC4

InChI

InChI=1S/C16H16O3/c1-2-12-3-5-14(6-4-12)16-17-9-15(10-18-16,11-19-16)13-7-8-13/h1,3-6,13H,7-11H2

InChIKey

NOAIQTBLUUNEGS-UHFFFAOYSA-N

Compound name

4-cyclopropyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 256.10995 Da
Monoisotopic Mass: 2.4
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]+	257.117226	148.6
[M+Na]+	279.099168	164.7
[M-H]-	255.102674	154.6
[M+NH4]+	274.143773	164.8
[M+K]+	295.073108	156.1
[M+H-H2O]+	239.107210	138.4
[M+HCOO]-	301.108151	154.9
[M+CH3COO]-	315.123801	160.1
[M+Na-2H]-	277.084616	162.3
[M]+	256.10940142	151.4
[M]-	256.11049858	151.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe