CID 3077345

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

Structural Information

Molecular Formula
C16H18O3
SMILES
CC(C)C12COC(OC1)(OC2)C3=CC=C(C=C3)C#C
InChI
InChI=1S/C16H18O3/c1-4-13-5-7-14(8-6-13)16-17-9-15(10-18-16,11-19-16)12(2)3/h1,5-8,12H,9-11H2,2-3H3
InChIKey
GRAZQZDZSHWELA-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.12558 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.13286 156.4
[M+Na]+ 281.11480 166.5
[M-H]- 257.11830 157.3
[M+NH4]+ 276.15940 175.3
[M+K]+ 297.08874 159.6
[M+H-H2O]+ 241.12284 144.3
[M+HCOO]- 303.12378 160.8
[M+CH3COO]- 317.13943 165.8
[M+Na-2H]- 279.10025 167.5
[M]+ 258.12503 155.5
[M]- 258.12613 155.5
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

No patent data available for this compound.