CID 44717606

4-(2,2,2-trifluoroethylaminocarbonyl)benzeneboronic acid

Structural Information

Molecular Formula
C9H9BF3NO3
SMILES
B(C1=CC=C(C=C1)C(=O)NCC(F)(F)F)(O)O
InChI
InChI=1S/C9H9BF3NO3/c11-9(12,13)5-14-8(15)6-1-3-7(4-2-6)10(16)17/h1-4,16-17H,5H2,(H,14,15)
InChIKey
CYGVESRZZZTBOI-UHFFFAOYSA-N
Compound name
[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

247.06276 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.07004 147.6
[M+Na]+ 270.05198 154.2
[M-H]- 246.05548 144.7
[M+NH4]+ 265.09658 163.1
[M+K]+ 286.02592 151.5
[M+H-H2O]+ 230.06002 139.5
[M+HCOO]- 292.06096 164.1
[M+CH3COO]- 306.07661 189.0
[M+Na-2H]- 268.03743 150.7
[M]+ 247.06221 141.8
[M]- 247.06331 141.8
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