CID 46739220

2-(methoxycarbonyl)-5-(trifluoromethyl)phenylboronic acid

Structural Information

Molecular Formula
C9H8BF3O4
SMILES
B(C1=C(C=CC(=C1)C(F)(F)F)C(=O)OC)(O)O
InChI
InChI=1S/C9H8BF3O4/c1-17-8(14)6-3-2-5(9(11,12)13)4-7(6)10(15)16/h2-4,15-16H,1H3
InChIKey
WFNXKUBNUTWNTH-UHFFFAOYSA-N
Compound name
[2-methoxycarbonyl-5-(trifluoromethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

248.04677 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.05405 145.8
[M+Na]+ 271.03599 154.1
[M-H]- 247.03949 143.4
[M+NH4]+ 266.08059 161.9
[M+K]+ 287.00993 152.1
[M+H-H2O]+ 231.04403 138.3
[M+HCOO]- 293.04497 161.5
[M+CH3COO]- 307.06062 187.3
[M+Na-2H]- 269.02144 148.0
[M]+ 248.04622 142.7
[M]- 248.04732 142.7
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