CID 3076495

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

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11723 166.3
[M+Na]+ 279.09917 180.3
[M+NH4]+ 274.14377 176.3
[M+K]+ 295.07311 168.2
[M-H]- 255.10267 170.6
[M+Na-2H]- 277.08462 168.7
[M]+ 256.10940 170.4
[M]- 256.11050 170.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe