CID 543176

1-(3-chloro-4-fluorophenyl)-1h-pyrrole-2,5-dione

Structural Information

Molecular Formula

C₁₀H₅ClFNO₂

SMILES

C1=CC(=C(C=C1N2C(=O)C=CC2=O)Cl)F

InChI

InChI=1S/C10H5ClFNO2/c11-7-5-6(1-2-8(7)12)13-9(14)3-4-10(13)15/h1-5H

InChIKey

MALVOABWAGKNIK-UHFFFAOYSA-N

Compound name

1-(3-chloro-4-fluorophenyl)pyrrole-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 10
Patents: 224.99928 Da
Monoisotopic Mass: 1.8
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]+	226.006556	141.4
[M+Na]+	247.988498	153.6
[M-H]-	223.992004	146.5
[M+NH4]+	243.033103	161.4
[M+K]+	263.962438	148.5
[M+H-H2O]+	207.996540	134.6
[M+HCOO]-	269.997481	160.2
[M+CH3COO]-	284.013131	186.3
[M+Na-2H]-	245.973946	144.2
[M]+	224.99873142	142.8
[M]-	224.99982858	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe