CID 3352881

852362-22-2

Structural Information

Molecular Formula

C₁₀H₁₁BN₂O₂

SMILES

B(C1=CN(N=C1)CC2=CC=CC=C2)(O)O

InChI

InChI=1S/C10H11BN2O2/c14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8,14-15H,7H2

InChIKey

JXNAIAOHYPDQQC-UHFFFAOYSA-N

Compound name

(1-benzylpyrazol-4-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 266
Patents: 202.09135 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]+	203.09863	141.8
[M+Na]+	225.08057	149.4
[M-H]-	201.08407	143.6
[M+NH4]+	220.12517	158.5
[M+K]+	241.05451	146.1
[M+H-H2O]+	185.08861	134.1
[M+HCOO]-	247.08955	161.9
[M+CH3COO]-	261.10520	178.6
[M+Na-2H]-	223.06602	146.4
[M]+	202.09080	140.5
[M]-	202.09190	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe