CID 175725

Orthobenzoic acid, o-fluoro-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol

Structural Information

Molecular Formula
C15H19FO3
SMILES
CC(C)(C)C12COC(OC1)(OC2)C3=CC=CC=C3F
InChI
InChI=1S/C15H19FO3/c1-13(2,3)14-8-17-15(18-9-14,19-10-14)11-6-4-5-7-12(11)16/h4-7H,8-10H2,1-3H3
InChIKey
ZLAUHZNWXXVRSS-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-(2-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.13184 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13912 159.4
[M+Na]+ 289.12106 170.6
[M+NH4]+ 284.16566 171.8
[M+K]+ 305.09500 161.1
[M-H]- 265.12456 161.8
[M+Na-2H]- 287.10651 160.8
[M]+ 266.13129 162.2
[M]- 266.13239 162.2
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.