CID 43145398

1201643-70-0

Structural Information

Molecular Formula

C₉H₉BN₂O₂

SMILES

B(C1=CN(N=C1)C2=CC=CC=C2)(O)O

InChI

InChI=1S/C9H9BN2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7,13-14H

InChIKey

YHFFOAKRWYIKBG-UHFFFAOYSA-N

Compound name

(1-phenylpyrazol-4-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 188.07571 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]+	189.08299	137.3
[M+Na]+	211.06493	145.3
[M-H]-	187.06843	139.2
[M+NH4]+	206.10953	154.5
[M+K]+	227.03887	142.2
[M+H-H2O]+	171.07297	129.8
[M+HCOO]-	233.07391	157.7
[M+CH3COO]-	247.08956	175.6
[M+Na-2H]-	209.05038	142.3
[M]+	188.07516	135.6
[M]-	188.07626	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe