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]+ 231.101576 146.1
[M+Na]+ 253.083518 157.5
[M-H]- 229.087024 147.5
[M+NH4]+ 248.128123 166.3
[M+K]+ 269.057458 150.5
[M+H-H2O]+ 213.091560 134.2
[M+HCOO]- 275.092501 152.3
[M+CH3COO]- 289.108151 156.6
[M+Na-2H]- 251.068966 159.4
[M]+ 230.09375142 145.4
[M]- 230.09484858 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.