CID 145913621

Refchem:595104

Structural Information

Molecular Formula
C13H23BF2O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C(C)(CC(=O)OCC)C(F)F
InChI
InChI=1S/C13H23BF2O4/c1-7-18-9(17)8-13(6,10(15)16)14-19-11(2,3)12(4,5)20-14/h10H,7-8H2,1-6H3
InChIKey
LCSZEJFXXQGVMC-UHFFFAOYSA-N
Compound name
ethyl 4,4-difluoro-3-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.16574 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17302 160.0
[M+Na]+ 315.15496 167.3
[M-H]- 291.15846 162.2
[M+NH4]+ 310.19956 179.1
[M+K]+ 331.12890 169.2
[M+H-H2O]+ 275.16300 156.2
[M+HCOO]- 337.16394 174.5
[M+CH3COO]- 351.17959 202.5
[M+Na-2H]- 313.14041 163.4
[M]+ 292.16519 163.3
[M]- 292.16629 163.3
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.