CID 175728

1-(3-phenoxyphenyl)-4-isopropylbicycloorthocarboxylate

Structural Information

Molecular Formula
C20H22O4
SMILES
CC(C)C12COC(OC1)(OC2)C3=CC(=CC=C3)OC4=CC=CC=C4
InChI
InChI=1S/C20H22O4/c1-15(2)19-12-21-20(22-13-19,23-14-19)16-7-6-10-18(11-16)24-17-8-4-3-5-9-17/h3-11,15H,12-14H2,1-2H3
InChIKey
PLOZPRQFGJQCFY-UHFFFAOYSA-N
Compound name
1-(3-phenoxyphenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1518 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15908 171.6
[M+Na]+ 349.14102 175.8
[M-H]- 325.14452 176.3
[M+NH4]+ 344.18562 188.9
[M+K]+ 365.11496 176.7
[M+H-H2O]+ 309.14906 161.8
[M+HCOO]- 371.15000 179.7
[M+CH3COO]- 385.16565 180.9
[M+Na-2H]- 347.12647 183.8
[M]+ 326.15125 176.6
[M]- 326.15235 176.6
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

No patent data available for this compound.