CID 63704602

(3-(trifluoromethyl)benzyl)boronic acid

Structural Information

Molecular Formula

C₈H₈BF₃O₂

SMILES

B(CC1=CC(=CC=C1)C(F)(F)F)(O)O

InChI

InChI=1S/C8H8BF3O2/c10-8(11,12)7-3-1-2-6(4-7)5-9(13)14/h1-4,13-14H,5H2

InChIKey

PKPAVUHCLJYRNZ-UHFFFAOYSA-N

Compound name

[3-(trifluoromethyl)phenyl]methylboronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 204.05695 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.06423	144.9
[M+Na]+	227.04617	153.0
[M+NH4]+	222.09077	149.9
[M+K]+	243.02011	149.0
[M-H]-	203.04967	140.7
[M+Na-2H]-	225.03162	148.0
[M]+	204.05640	144.5
[M]-	204.05750	144.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe