CID 3075946

Brn 3619285

Structural Information

Molecular Formula
C16H16O3
SMILES
C=CCC12COC(OC1)(OC2)C3=CC=C(C=C3)C#C
InChI
InChI=1S/C16H16O3/c1-3-9-15-10-17-16(18-11-15,19-12-15)14-7-5-13(4-2)6-8-14/h2-3,5-8H,1,9-12H2
InChIKey
QLJLLBFYJRMFSM-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)-4-prop-2-enyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.10995 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11723 154.2
[M+Na]+ 279.09917 165.0
[M-H]- 255.10267 155.2
[M+NH4]+ 274.14377 173.3
[M+K]+ 295.07311 157.1
[M+H-H2O]+ 239.10721 142.0
[M+HCOO]- 301.10815 159.9
[M+CH3COO]- 315.12380 163.9
[M+Na-2H]- 277.08462 166.5
[M]+ 256.10940 153.4
[M]- 256.11050 153.4
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

No patent data available for this compound.