CID 46738894

5-chloro-2-methyl-4-(trifluoromethyl)phenylboronic acid

Structural Information

Molecular Formula
C8H7BClF3O2
SMILES
B(C1=CC(=C(C=C1C)C(F)(F)F)Cl)(O)O
InChI
InChI=1S/C8H7BClF3O2/c1-4-2-5(8(11,12)13)7(10)3-6(4)9(14)15/h2-3,14-15H,1H3
InChIKey
WIXOOBHBVKOORA-UHFFFAOYSA-N
Compound name
[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

238.01797 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.02525 140.1
[M+Na]+ 261.00719 150.7
[M-H]- 237.01069 138.1
[M+NH4]+ 256.05179 158.1
[M+K]+ 276.98113 145.8
[M+H-H2O]+ 221.01523 134.3
[M+HCOO]- 283.01617 152.1
[M+CH3COO]- 297.03182 185.7
[M+Na-2H]- 258.99264 143.0
[M]+ 238.01742 137.7
[M]- 238.01852 137.7
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