CID 131697690

2121511-95-1

Structural Information

Molecular Formula
C13H17BF3NO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(N=C2)C(F)(F)F)C
InChI
InChI=1S/C13H17BF3NO2/c1-8-6-9(7-18-10(8)13(15,16)17)14-19-11(2,3)12(4,5)20-14/h6-7H,1-5H3
InChIKey
MKRQKERJLKEFSI-UHFFFAOYSA-N
Compound name
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

287.13043 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.13771 156.2
[M+Na]+ 310.11965 167.4
[M-H]- 286.12315 160.2
[M+NH4]+ 305.16425 174.7
[M+K]+ 326.09359 166.8
[M+H-H2O]+ 270.12769 149.2
[M+HCOO]- 332.12863 171.3
[M+CH3COO]- 346.14428 200.7
[M+Na-2H]- 308.10510 161.0
[M]+ 287.12988 156.3
[M]- 287.13098 156.3
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

patents stripe