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]+ 267.139116 158.9
[M+Na]+ 289.121058 165.1
[M-H]- 265.124564 159.9
[M+NH4]+ 284.165663 179.8
[M+K]+ 305.094998 166.1
[M+H-H2O]+ 249.129100 151.5
[M+HCOO]- 311.130041 165.7
[M+CH3COO]- 325.145691 169.3
[M+Na-2H]- 287.106506 173.4
[M]+ 266.13129142 162.8
[M]- 266.13238858 162.8
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.