CID 3790358

2,4-difluoro-5-nitrobenzeneboronic acid

Structural Information

Molecular Formula

C₆H₄BF₂NO₄

SMILES

B(C1=CC(=C(C=C1F)F)[N+](=O)[O-])(O)O

InChI

InChI=1S/C6H4BF2NO4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2,11-12H

InChIKey

PSPLUVTUISDWMW-UHFFFAOYSA-N

Compound name

(2,4-difluoro-5-nitrophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 203.02014 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]+	204.02742	131.3
[M+Na]+	226.00936	140.0
[M-H]-	202.01286	130.6
[M+NH4]+	221.05396	148.5
[M+K]+	241.98330	133.8
[M+H-H2O]+	186.01740	129.2
[M+HCOO]-	248.01834	152.2
[M+CH3COO]-	262.03399	174.2
[M+Na-2H]-	223.99481	136.5
[M]+	203.01959	126.7
[M]-	203.02069	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe