CID 44717665

4-carboxy-3-fluorobenzeneboronic acid pinacol ester

Structural Information

Molecular Formula
C13H16BFO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)O)F
InChI
InChI=1S/C13H16BFO4/c1-12(2)13(3,4)19-14(18-12)8-5-6-9(11(16)17)10(15)7-8/h5-7H,1-4H3,(H,16,17)
InChIKey
BZWWFDHWZHGLFH-UHFFFAOYSA-N
Compound name
2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

184
Patents

266.11258 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.11986 152.2
[M+Na]+ 289.10180 162.1
[M-H]- 265.10530 158.8
[M+NH4]+ 284.14640 171.9
[M+K]+ 305.07574 162.1
[M+H-H2O]+ 249.10984 147.8
[M+HCOO]- 311.11078 170.3
[M+CH3COO]- 325.12643 194.8
[M+Na-2H]- 287.08725 156.1
[M]+ 266.11203 154.5
[M]- 266.11313 154.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe