CID 165982298

3-[4-(dihydroxyboranyl)-2-fluorophenyl]propanoic acid

Structural Information

Molecular Formula
C9H10BFO4
SMILES
B(C1=CC(=C(C=C1)CCC(=O)O)F)(O)O
InChI
InChI=1S/C9H10BFO4/c11-8-5-7(10(14)15)3-1-6(8)2-4-9(12)13/h1,3,5,14-15H,2,4H2,(H,12,13)
InChIKey
SXBPSBICBUXVKF-UHFFFAOYSA-N
Compound name
3-(4-borono-2-fluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.06561 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.072886 141.5
[M+Na]+ 235.054828 148.6
[M-H]- 211.058334 140.0
[M+NH4]+ 230.099433 158.2
[M+K]+ 251.028768 146.1
[M+H-H2O]+ 195.062870 135.4
[M+HCOO]- 257.063811 159.2
[M+CH3COO]- 271.079461 180.3
[M+Na-2H]- 233.040276 143.4
[M]+ 212.06506142 139.5
[M]- 212.06615858 139.5
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

No patent data available for this compound.