CID 57346402

1046831-98-4

Structural Information

Molecular Formula

C₁₀H₁₄BF₃N₂O₂

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C(F)(F)F

InChI

InChI=1S/C10H14BF3N2O2/c1-8(2)9(3,4)18-11(17-8)7-5-15-16(6-7)10(12,13)14/h5-6H,1-4H3

InChIKey

XSEKRLJMLMNHNU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 121
Patents: 262.11005 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]+	263.117326	146.9
[M+Na]+	285.099268	157.9
[M-H]-	261.102774	149.5
[M+NH4]+	280.143873	166.4
[M+K]+	301.073208	158.2
[M+H-H2O]+	245.107310	140.3
[M+HCOO]-	307.108251	162.4
[M+CH3COO]-	321.123901	193.6
[M+Na-2H]-	283.084716	151.4
[M]+	262.10950142	146.7
[M]-	262.11059858	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe