CID 175748

Orthobenzoic acid, p-fluoro-, cyclic ester with 2-(hydroxymethyl)-2-phenyl-1,3-propanediol

Structural Information

Molecular Formula
C17H15FO3
SMILES
C1C2(COC(O1)(OC2)C3=CC=C(C=C3)F)C4=CC=CC=C4
InChI
InChI=1S/C17H15FO3/c18-15-8-6-14(7-9-15)17-19-10-16(11-20-17,12-21-17)13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKey
LHVWTCGOLAOAND-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.10052 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.10780 157.6
[M+Na]+ 309.08974 163.9
[M-H]- 285.09324 161.8
[M+NH4]+ 304.13434 176.9
[M+K]+ 325.06368 163.7
[M+H-H2O]+ 269.09778 147.2
[M+HCOO]- 331.09872 166.8
[M+CH3COO]- 345.11437 168.1
[M+Na-2H]- 307.07519 171.8
[M]+ 286.09997 160.0
[M]- 286.10107 160.0
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.