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 148.6
[M+Na]+ 279.09917 164.7
[M-H]- 255.10267 154.6
[M+NH4]+ 274.14377 164.8
[M+K]+ 295.07311 156.1
[M+H-H2O]+ 239.10721 138.4
[M+HCOO]- 301.10815 154.9
[M+CH3COO]- 315.12380 160.1
[M+Na-2H]- 277.08462 162.3
[M]+ 256.10940 151.4
[M]- 256.11050 151.4
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