CID 46738018

2-fluoro-5-formylphenylboronic acid pinacol ester

Structural Information

Molecular Formula
C13H16BFO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)C=O)F
InChI
InChI=1S/C13H16BFO3/c1-12(2)13(3,4)18-14(17-12)10-7-9(8-16)5-6-11(10)15/h5-8H,1-4H3
InChIKey
WHYMLQVABFAGEK-UHFFFAOYSA-N
Compound name
4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

250.11765 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12493 147.7
[M+Na]+ 273.10687 158.5
[M-H]- 249.11037 155.7
[M+NH4]+ 268.15147 169.0
[M+K]+ 289.08081 158.3
[M+H-H2O]+ 233.11491 143.0
[M+HCOO]- 295.11585 168.2
[M+CH3COO]- 309.13150 194.1
[M+Na-2H]- 271.09232 153.2
[M]+ 250.11710 151.0
[M]- 250.11820 151.0
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