CID 119085064

1354701-14-6

Structural Information

Molecular Formula

C₆H₆BN₃O₂

SMILES

B(C1=CC=CC2=NNN=C12)(O)O

InChI

InChI=1S/C6H6BN3O2/c11-7(12)4-2-1-3-5-6(4)9-10-8-5/h1-3,11-12H,(H,8,9,10)

InChIKey

CFRYIIBRKRLMDX-UHFFFAOYSA-N

Compound name

2H-benzotriazol-4-ylboronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 163.05531 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]+	164.06259	130.1
[M+Na]+	186.04453	142.0
[M+NH4]+	181.08913	136.8
[M+K]+	202.01847	139.9
[M-H]-	162.04803	128.6
[M+Na-2H]-	184.02998	135.1
[M]+	163.05476	131.0
[M]-	163.05586	131.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe