CID 44717406

4-(tert-butylcarbamoyl)-3-fluorobenzeneboronic acid

Structural Information

Molecular Formula
C11H15BFNO3
SMILES
B(C1=CC(=C(C=C1)C(=O)NC(C)(C)C)F)(O)O
InChI
InChI=1S/C11H15BFNO3/c1-11(2,3)14-10(15)8-5-4-7(12(16)17)6-9(8)13/h4-6,16-17H,1-3H3,(H,14,15)
InChIKey
JTJHFZWCZVEKGI-UHFFFAOYSA-N
Compound name
[4-(tert-butylcarbamoyl)-3-fluorophenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

239.1129 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.12018 151.3
[M+Na]+ 262.10212 157.9
[M-H]- 238.10562 151.3
[M+NH4]+ 257.14672 167.7
[M+K]+ 278.07606 155.7
[M+H-H2O]+ 222.11016 145.2
[M+HCOO]- 284.11110 169.3
[M+CH3COO]- 298.12675 190.8
[M+Na-2H]- 260.08757 153.8
[M]+ 239.11235 149.1
[M]- 239.11345 149.1
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