CID 11208698

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C14H15BF3NO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)C(F)(F)F)C#N
InChI
InChI=1S/C14H15BF3NO2/c1-12(2)13(3,4)21-15(20-12)11-6-9(8-19)5-10(7-11)14(16,17)18/h5-7H,1-4H3
InChIKey
PDRFNTUDMWZDSL-UHFFFAOYSA-N
Compound name
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

297.1148 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.12208 154.9
[M+Na]+ 320.10402 167.9
[M-H]- 296.10752 158.9
[M+NH4]+ 315.14862 172.2
[M+K]+ 336.07796 164.4
[M+H-H2O]+ 280.11206 142.0
[M+HCOO]- 342.11300 168.3
[M+CH3COO]- 356.12865 212.2
[M+Na-2H]- 318.08947 159.4
[M]+ 297.11425 149.7
[M]- 297.11535 149.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe