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 154.0
[M+Na]+ 293.11480 170.8
[M-H]- 269.11830 160.2
[M+NH4]+ 288.15940 171.4
[M+K]+ 309.08874 162.1
[M+H-H2O]+ 253.12284 143.7
[M+HCOO]- 315.12378 159.6
[M+CH3COO]- 329.13943 165.4
[M+Na-2H]- 291.10025 167.9
[M]+ 270.12503 157.6
[M]- 270.12613 157.6
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