CID 131324290

1622217-18-8

Structural Information

Molecular Formula
C14H17BF3NO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(N=C2)C(F)(F)F)C(=O)OC
InChI
InChI=1S/C14H17BF3NO4/c1-12(2)13(3,4)23-15(22-12)8-6-9(11(20)21-5)10(19-7-8)14(16,17)18/h6-7H,1-5H3
InChIKey
WARLZVRBFQLYFW-UHFFFAOYSA-N
Compound name
methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.12027 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12755 165.5
[M+Na]+ 354.10949 176.0
[M-H]- 330.11299 169.5
[M+NH4]+ 349.15409 182.0
[M+K]+ 370.08343 176.4
[M+H-H2O]+ 314.11753 158.6
[M+HCOO]- 376.11847 179.9
[M+CH3COO]- 390.13412 207.4
[M+Na-2H]- 352.09494 169.3
[M]+ 331.11972 167.5
[M]- 331.12082 167.5
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.