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]+ 213.07289 141.5
[M+Na]+ 235.05483 148.6
[M-H]- 211.05833 140.0
[M+NH4]+ 230.09943 158.2
[M+K]+ 251.02877 146.1
[M+H-H2O]+ 195.06287 135.4
[M+HCOO]- 257.06381 159.2
[M+CH3COO]- 271.07946 180.3
[M+Na-2H]- 233.04028 143.4
[M]+ 212.06506 139.5
[M]- 212.06616 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.