CID 44081

62522-66-1

Structural Information

Molecular Formula

C₁₀H₈FNO₅

SMILES

C1=CC(=CC=C1C(=O)OCC(=O)CF)[N+](=O)[O-]

InChI

InChI=1S/C10H8FNO5/c11-5-9(13)6-17-10(14)7-1-3-8(4-2-7)12(15)16/h1-4H,5-6H2

InChIKey

RINGFEANYXFKDL-UHFFFAOYSA-N

Compound name

(3-fluoro-2-oxopropyl) 4-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 241.03865 Da
Monoisotopic Mass: 1.7
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]+	242.04593	147.2
[M+Na]+	264.02787	153.8
[M-H]-	240.03137	149.6
[M+NH4]+	259.07247	163.5
[M+K]+	280.00181	148.8
[M+H-H2O]+	224.03591	144.5
[M+HCOO]-	286.03685	170.6
[M+CH3COO]-	300.05250	184.4
[M+Na-2H]-	262.01332	152.3
[M]+	241.03810	147.0
[M]-	241.03920	147.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.