CID 129959221

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.