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]+ 327.159076 171.6
[M+Na]+ 349.141018 175.8
[M-H]- 325.144524 176.3
[M+NH4]+ 344.185623 188.9
[M+K]+ 365.114958 176.7
[M+H-H2O]+ 309.149060 161.8
[M+HCOO]- 371.150001 179.7
[M+CH3COO]- 385.165651 180.9
[M+Na-2H]- 347.126466 183.8
[M]+ 326.15125142 176.6
[M]- 326.15234858 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.