CID 44717481

4-(cyclohexylcarbamoyl)-3-fluorobenzeneboronic acid

Structural Information

Molecular Formula
C13H17BFNO3
SMILES
B(C1=CC(=C(C=C1)C(=O)NC2CCCCC2)F)(O)O
InChI
InChI=1S/C13H17BFNO3/c15-12-8-9(14(18)19)6-7-11(12)13(17)16-10-4-2-1-3-5-10/h6-8,10,18-19H,1-5H2,(H,16,17)
InChIKey
GUPNXIZRUYJZEV-UHFFFAOYSA-N
Compound name
[4-(cyclohexylcarbamoyl)-3-fluorophenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

265.12854 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.135816 158.2
[M+Na]+ 288.117758 161.6
[M-H]- 264.121264 160.0
[M+NH4]+ 283.162363 172.5
[M+K]+ 304.091698 158.4
[M+H-H2O]+ 248.125800 150.3
[M+HCOO]- 310.126741 174.1
[M+CH3COO]- 324.142391 194.0
[M+Na-2H]- 286.103206 158.6
[M]+ 265.12799142 150.5
[M]- 265.12908858 150.5
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