CID 46739807

936728-22-2

Structural Information

Molecular Formula
C13H16BFO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)F)C(=O)O
InChI
InChI=1S/C13H16BFO4/c1-12(2)13(3,4)19-14(18-12)9-5-8(11(16)17)6-10(15)7-9/h5-7H,1-4H3,(H,16,17)
InChIKey
NMYIHYHALOHVHV-UHFFFAOYSA-N
Compound name
3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

266.11258 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.11986 157.4
[M+Na]+ 289.10180 168.2
[M+NH4]+ 284.14640 166.4
[M+K]+ 305.07574 162.6
[M-H]- 265.10530 160.3
[M+Na-2H]- 287.08725 163.2
[M]+ 266.11203 160.0
[M]- 266.11313 160.0
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