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 153.1
[M+Na]+ 293.11480 169.5
[M-H]- 269.11830 159.1
[M+NH4]+ 288.15940 169.0
[M+K]+ 309.08874 160.6
[M+H-H2O]+ 253.12284 142.9
[M+HCOO]- 315.12378 158.9
[M+CH3COO]- 329.13943 164.4
[M+Na-2H]- 291.10025 165.8
[M]+ 270.12503 156.4
[M]- 270.12613 156.4
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