CID 43448993

Ethyl 2-bromo-4-fluoro-5-nitrobenzoate

Structural Information

Molecular Formula

C₉H₇BrFNO₄

SMILES

CCOC(=O)C1=CC(=C(C=C1Br)F)[N+](=O)[O-]

InChI

InChI=1S/C9H7BrFNO4/c1-2-16-9(13)5-3-8(12(14)15)7(11)4-6(5)10/h3-4H,2H2,1H3

InChIKey

ULCUEMGHPKGASH-UHFFFAOYSA-N

Compound name

ethyl 2-bromo-4-fluoro-5-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 290.95425 Da
Monoisotopic Mass: 2.8
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]+	291.96153	154.4
[M+Na]+	313.94347	157.1
[M+NH4]+	308.98807	157.4
[M+K]+	329.91741	160.3
[M-H]-	289.94697	153.8
[M+Na-2H]-	311.92892	155.6
[M]+	290.95370	153.2
[M]-	290.95480	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe