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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	288.137706	156.2
[M+Na]+	310.119648	167.4
[M-H]-	286.123154	160.2
[M+NH4]+	305.164253	174.7
[M+K]+	326.093588	166.8
[M+H-H2O]+	270.127690	149.2
[M+HCOO]-	332.128631	171.3
[M+CH3COO]-	346.144281	200.7
[M+Na-2H]-	308.105096	161.0
[M]+	287.12988142	156.3
[M]-	287.13097858	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe