CID 3444729

850568-02-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
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

No literature data available for this compound.

Patent stripe

patents stripe