CID 46739808

4-carboxy-2-fluorophenylboronic acid, pinacol ester

Structural Information

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

71
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

No literature data available for this compound.

Patent stripe

patents stripe