CID 56776647

2-chloro-4-nitrophenylboronic acid

Structural Information

Molecular Formula

C₆H₅BClNO₄

SMILES

B(C1=C(C=C(C=C1)[N+](=O)[O-])Cl)(O)O

InChI

InChI=1S/C6H5BClNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3,10-11H

InChIKey

UQGPTZONRAXNDF-UHFFFAOYSA-N

Compound name

(2-chloro-4-nitrophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 201.00002 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]+	202.00730	133.6
[M+Na]+	223.98924	141.7
[M-H]-	199.99274	135.0
[M+NH4]+	219.03384	151.6
[M+K]+	239.96318	134.7
[M+H-H2O]+	183.99728	134.4
[M+HCOO]-	245.99822	152.0
[M+CH3COO]-	260.01387	171.4
[M+Na-2H]-	221.97469	140.0
[M]+	200.99947	132.9
[M]-	201.00057	132.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe