CID 115223

108614-26-2

Structural Information

Molecular Formula
C16H18O3
SMILES
CCCC12COC(OC1)(OC2)C3=CC=C(C=C3)C#C
InChI
InChI=1S/C16H18O3/c1-3-9-15-10-17-16(18-11-15,19-12-15)14-7-5-13(4-2)6-8-14/h2,5-8H,3,9-12H2,1H3
InChIKey
HFUCNMPQEAYQDJ-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

41
References

103
Patents

258.12558 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.13286 154.3
[M+Na]+ 281.11480 164.8
[M-H]- 257.11830 155.3
[M+NH4]+ 276.15940 173.4
[M+K]+ 297.08874 157.4
[M+H-H2O]+ 241.12284 142.0
[M+HCOO]- 303.12378 159.8
[M+CH3COO]- 317.13943 164.0
[M+Na-2H]- 279.10025 166.6
[M]+ 258.12503 154.1
[M]- 258.12613 154.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe