CID 46739435

4-chloro-2-fluoro-5-(methoxycarbonyl)phenylboronic acid, pinacol ester

Structural Information

Molecular Formula
C14H17BClFO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2F)Cl)C(=O)OC
InChI
InChI=1S/C14H17BClFO4/c1-13(2)14(3,4)21-15(20-13)9-6-8(12(18)19-5)10(16)7-11(9)17/h6-7H,1-5H3
InChIKey
VRDUKQDRPFLJPG-UHFFFAOYSA-N
Compound name
methyl 2-chloro-4-fluoro-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

7
Patents

314.08923 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.09651 160.6
[M+Na]+ 337.07845 172.2
[M-H]- 313.08195 168.7
[M+NH4]+ 332.12305 180.3
[M+K]+ 353.05239 171.0
[M+H-H2O]+ 297.08649 156.9
[M+HCOO]- 359.08743 175.4
[M+CH3COO]- 373.10308 204.4
[M+Na-2H]- 335.06390 163.6
[M]+ 314.08868 167.4
[M]- 314.08978 167.4
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