CID 3076497

131505-53-8

Structural Information

Molecular Formula
C17H18O3
SMILES
C[C@@H]1C[C@H]1C23COC(OC2)(OC3)C4=CC=C(C=C4)C#C
InChI
InChI=1S/C17H18O3/c1-3-13-4-6-14(7-5-13)17-18-9-16(10-19-17,11-20-17)15-8-12(15)2/h1,4-7,12,15H,8-11H2,2H3/t12-,15-,16?,17?/m1/s1
InChIKey
XIWVMWZEOHQWBB-SIUGARCYSA-N
Compound name
1-(4-ethynylphenyl)-4-[(1R,2R)-2-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

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.13286 168.2
[M+Na]+ 293.11480 182.4
[M+NH4]+ 288.15940 178.1
[M+K]+ 309.08874 170.3
[M-H]- 269.11830 172.6
[M+Na-2H]- 291.10025 170.4
[M]+ 270.12503 172.4
[M]- 270.12613 172.4
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

patents stripe