CID 3685624

2-(aminomethyl)-4-fluorobenzeneboronic acid, n-boc protected

Structural Information

Molecular Formula
C12H17BFNO4
SMILES
B(C1=C(C=C(C=C1)F)CNC(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C12H17BFNO4/c1-12(2,3)19-11(16)15-7-8-6-9(14)4-5-10(8)13(17)18/h4-6,17-18H,7H2,1-3H3,(H,15,16)
InChIKey
WANLARIENVQVRS-UHFFFAOYSA-N
Compound name
[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

269.12347 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.13075 159.0
[M+Na]+ 292.11269 165.1
[M-H]- 268.11619 158.8
[M+NH4]+ 287.15729 174.2
[M+K]+ 308.08663 163.3
[M+H-H2O]+ 252.12073 152.4
[M+HCOO]- 314.12167 176.8
[M+CH3COO]- 328.13732 195.3
[M+Na-2H]- 290.09814 161.1
[M]+ 269.12292 158.5
[M]- 269.12402 158.5
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