CID 57415781

631909-42-7

Structural Information

Molecular Formula
C14H16BF3O3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)C(F)(F)F
InChI
InChI=1S/C14H16BF3O3/c1-12(2)13(3,4)21-15(20-12)10-7-5-6-9(8-10)11(19)14(16,17)18/h5-8H,1-4H3
InChIKey
SSSNNFUDRJNVLI-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

300.11447 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.12175 159.2
[M+Na]+ 323.10369 169.0
[M-H]- 299.10719 164.2
[M+NH4]+ 318.14829 178.0
[M+K]+ 339.07763 168.7
[M+H-H2O]+ 283.11173 153.1
[M+HCOO]- 345.11267 174.7
[M+CH3COO]- 359.12832 202.0
[M+Na-2H]- 321.08914 163.4
[M]+ 300.11392 158.9
[M]- 300.11502 158.9
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