CID 46738905

4-(aminomethyl)-3-fluorophenylboronic acid, hcl

Structural Information

Molecular Formula
C7H9BFNO2
SMILES
B(C1=CC(=C(C=C1)CN)F)(O)O
InChI
InChI=1S/C7H9BFNO2/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-3,11-12H,4,10H2
InChIKey
BUOUATUDGNOYMP-UHFFFAOYSA-N
Compound name
[4-(aminomethyl)-3-fluorophenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

170
Patents

169.07103 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.07831 131.8
[M+Na]+ 192.06025 139.6
[M-H]- 168.06375 131.5
[M+NH4]+ 187.10485 150.7
[M+K]+ 208.03419 136.9
[M+H-H2O]+ 152.06829 125.8
[M+HCOO]- 214.06923 152.6
[M+CH3COO]- 228.08488 176.7
[M+Na-2H]- 190.04570 135.7
[M]+ 169.07048 127.6
[M]- 169.07158 127.6
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