CID 175729

Orthobenzoic acid, p-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=C(C=C3)F
InChI
InChI=1S/C15H19FO3/c1-13(2,3)14-8-17-15(18-9-14,19-10-14)11-4-6-12(16)7-5-11/h4-7H,8-10H2,1-3H3
InChIKey
NNPJYXUHCVYJAJ-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-(4-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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 158.9
[M+Na]+ 289.12106 165.1
[M-H]- 265.12456 159.9
[M+NH4]+ 284.16566 179.8
[M+K]+ 305.09500 166.1
[M+H-H2O]+ 249.12910 151.5
[M+HCOO]- 311.13004 165.7
[M+CH3COO]- 325.14569 169.3
[M+Na-2H]- 287.10651 173.4
[M]+ 266.13129 162.8
[M]- 266.13239 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

patents stripe