CID 44717586

3-(cyclohexylcarbamoyl)-4-fluorobenzeneboronic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

265.12854 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.13582 158.2
[M+Na]+ 288.11776 161.6
[M-H]- 264.12126 160.0
[M+NH4]+ 283.16236 172.5
[M+K]+ 304.09170 158.4
[M+H-H2O]+ 248.12580 150.3
[M+HCOO]- 310.12674 174.1
[M+CH3COO]- 324.14239 194.0
[M+Na-2H]- 286.10321 158.6
[M]+ 265.12799 150.5
[M]- 265.12909 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