CID 904346

4'-chloro-3'-nitropropionanilide

Structural Information

Molecular Formula

C₉H₉ClN₂O₃

SMILES

CCC(=O)NC1=CC(=C(C=C1)Cl)[N+](=O)[O-]

InChI

InChI=1S/C9H9ClN2O3/c1-2-9(13)11-6-3-4-7(10)8(5-6)12(14)15/h3-5H,2H2,1H3,(H,11,13)

InChIKey

YCRDVUMBHFXJPH-UHFFFAOYSA-N

Compound name

N-(4-chloro-3-nitrophenyl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 228.03017 Da
Monoisotopic Mass: 2.3
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]+	229.03745	145.9
[M+Na]+	251.01939	153.6
[M-H]-	227.02289	149.7
[M+NH4]+	246.06399	163.9
[M+K]+	266.99333	146.5
[M+H-H2O]+	211.02743	145.6
[M+HCOO]-	273.02837	167.5
[M+CH3COO]-	287.04402	184.5
[M+Na-2H]-	249.00484	152.0
[M]+	228.02962	146.8
[M]-	228.03072	146.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe