CID 22032288

1202054-12-3

Structural Information

Molecular Formula

C₄H₄BF₃N₂O₂

SMILES

B(C1=C(NN=C1)C(F)(F)F)(O)O

InChI

InChI=1S/C4H4BF3N2O2/c6-4(7,8)3-2(5(11)12)1-9-10-3/h1,11-12H,(H,9,10)

InChIKey

XJZGCUKCAPHOBU-UHFFFAOYSA-N

Compound name

[5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 180.0318 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]+	181.03908	136.0
[M+Na]+	203.02102	142.0
[M+NH4]+	198.06562	139.4
[M+K]+	218.99496	141.9
[M-H]-	179.02452	129.0
[M+Na-2H]-	201.00647	137.0
[M]+	180.03125	134.2
[M]-	180.03235	134.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe