CID 10082743

2,2-dichloro-1-(3-nitrophenyl)ethan-1-one

Structural Information

Molecular Formula

C₈H₅Cl₂NO₃

SMILES

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

InChI

InChI=1S/C8H5Cl2NO3/c9-8(10)7(12)5-2-1-3-6(4-5)11(13)14/h1-4,8H

InChIKey

PEFXMYNGSFPNPC-UHFFFAOYSA-N

Compound name

2,2-dichloro-1-(3-nitrophenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 232.96465 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]+	233.97193	143.2
[M+Na]+	255.95387	151.0
[M-H]-	231.95737	146.0
[M+NH4]+	250.99847	161.1
[M+K]+	271.92781	143.5
[M+H-H2O]+	215.96191	144.3
[M+HCOO]-	277.96285	158.0
[M+CH3COO]-	291.97850	181.9
[M+Na-2H]-	253.93932	148.1
[M]+	232.96410	144.8
[M]-	232.96520	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe