CID 3076499

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

Structural Information

Molecular Formula
C17H18O3
SMILES
CC1(CC1)C23COC(OC2)(OC3)C4=CC=C(C=C4)C#C
InChI
InChI=1S/C17H18O3/c1-3-13-4-6-14(7-5-13)17-18-10-16(11-19-17,12-20-17)15(2)8-9-15/h1,4-7H,8-12H2,2H3
InChIKey
FEQNERJCBFNLSQ-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)-4-(1-methylcyclopropyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

270.12558 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.13286 168.6
[M+Na]+ 293.11480 182.6
[M+NH4]+ 288.15940 179.6
[M+K]+ 309.08874 169.0
[M-H]- 269.11830 173.0
[M+Na-2H]- 291.10025 172.1
[M]+ 270.12503 173.0
[M]- 270.12613 173.0
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

patents stripe