CID 2737806

89466-05-7

Structural Information

Molecular Formula

C₆H₇BN₂O₄

SMILES

B(C1=CC(=CC(=C1)[N+](=O)[O-])N)(O)O

InChI

InChI=1S/C6H7BN2O4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3,10-11H,8H2

InChIKey

KLVJZQJSYAKUKK-UHFFFAOYSA-N

Compound name

(3-amino-5-nitrophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 89
Patents: 182.04988 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]+	183.05716	132.6
[M+Na]+	205.03910	143.3
[M+NH4]+	200.08370	139.3
[M+K]+	221.01304	142.9
[M-H]-	181.04260	134.3
[M+Na-2H]-	203.02455	137.0
[M]+	182.04933	134.1
[M]-	182.05043	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe