CID 43811063

3-fluoro-4-(n-morpholinomethyl)phenylboronic acid, pinacol ester

Structural Information

Molecular Formula
C17H25BFNO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)CN3CCOCC3)F
InChI
InChI=1S/C17H25BFNO3/c1-16(2)17(3,4)23-18(22-16)14-6-5-13(15(19)11-14)12-20-7-9-21-10-8-20/h5-6,11H,7-10,12H2,1-4H3
InChIKey
QINFDPZSZHPUSC-UHFFFAOYSA-N
Compound name
4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

321.19116 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.19844 173.1
[M+Na]+ 344.18038 180.3
[M-H]- 320.18388 181.9
[M+NH4]+ 339.22498 187.9
[M+K]+ 360.15432 180.7
[M+H-H2O]+ 304.18842 165.3
[M+HCOO]- 366.18936 186.7
[M+CH3COO]- 380.20501 206.8
[M+Na-2H]- 342.16583 175.1
[M]+ 321.19061 172.6
[M]- 321.19171 172.6
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