CID 129982044

3-(hydroxymethyl)-5-(trifluoromethyl)phenylboronic acid

Structural Information

Molecular Formula
C8H8BF3O3
SMILES
B(C1=CC(=CC(=C1)C(F)(F)F)CO)(O)O
InChI
InChI=1S/C8H8BF3O3/c10-8(11,12)6-1-5(4-13)2-7(3-6)9(14)15/h1-3,13-15H,4H2
InChIKey
SHVUAYRUNPNLBS-UHFFFAOYSA-N
Compound name
[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.05186 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.05914 140.4
[M+Na]+ 243.04108 148.7
[M-H]- 219.04458 136.6
[M+NH4]+ 238.08568 157.1
[M+K]+ 259.01502 145.5
[M+H-H2O]+ 203.04912 133.3
[M+HCOO]- 265.05006 155.4
[M+CH3COO]- 279.06571 180.3
[M+Na-2H]- 241.02653 143.7
[M]+ 220.05131 134.9
[M]- 220.05241 134.9
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