CID 44754772

3,5-difluoro-4-(hydroxymethyl)phenylboronic acid

Structural Information

Molecular Formula
C7H7BF2O3
SMILES
B(C1=CC(=C(C(=C1)F)CO)F)(O)O
InChI
InChI=1S/C7H7BF2O3/c9-6-1-4(8(12)13)2-7(10)5(6)3-11/h1-2,11-13H,3H2
InChIKey
ZAVFFEDOMNZWQE-UHFFFAOYSA-N
Compound name
[3,5-difluoro-4-(hydroxymethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

188.04562 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.05290 132.6
[M+Na]+ 211.03484 141.7
[M-H]- 187.03834 130.5
[M+NH4]+ 206.07944 150.8
[M+K]+ 227.00878 138.7
[M+H-H2O]+ 171.04288 126.3
[M+HCOO]- 233.04382 150.6
[M+CH3COO]- 247.05947 176.0
[M+Na-2H]- 209.02029 135.5
[M]+ 188.04507 129.0
[M]- 188.04617 129.0
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