CID 3077341

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

Structural Information

Molecular Formula
C14H14O3
SMILES
CC12COC(OC1)(OC2)C3=CC=C(C=C3)C#C
InChI
InChI=1S/C14H14O3/c1-3-11-4-6-12(7-5-11)14-15-8-13(2,9-16-14)10-17-14/h1,4-7H,8-10H2,2H3
InChIKey
ZCFQOHXUGLTMBH-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.0943 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.10158 146.1
[M+Na]+ 253.08352 157.5
[M-H]- 229.08702 147.5
[M+NH4]+ 248.12812 166.3
[M+K]+ 269.05746 150.5
[M+H-H2O]+ 213.09156 134.2
[M+HCOO]- 275.09250 152.3
[M+CH3COO]- 289.10815 156.6
[M+Na-2H]- 251.06897 159.4
[M]+ 230.09375 145.4
[M]- 230.09485 145.4
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.