CID 46739443

2,3-difluoro-5-(methoxycarbonyl)phenylboronic acid, pinacol ester

Structural Information

Molecular Formula
C14H17BF2O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2F)F)C(=O)OC
InChI
InChI=1S/C14H17BF2O4/c1-13(2)14(3,4)21-15(20-13)9-6-8(12(18)19-5)7-10(16)11(9)17/h6-7H,1-5H3
InChIKey
FDHPBQIOPPTJPM-UHFFFAOYSA-N
Compound name
methyl 3,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1188 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12608 157.8
[M+Na]+ 321.10802 168.8
[M-H]- 297.11152 164.7
[M+NH4]+ 316.15262 177.3
[M+K]+ 337.08196 169.1
[M+H-H2O]+ 281.11606 152.5
[M+HCOO]- 343.11700 176.1
[M+CH3COO]- 357.13265 203.5
[M+Na-2H]- 319.09347 160.6
[M]+ 298.11825 161.5
[M]- 298.11935 161.5
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

No patent data available for this compound.