CID 44144434

Chloronitroaniline

Structural Information

Molecular Formula

C₆H₅ClN₂O₂

SMILES

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

InChI

InChI=1S/C6H5ClN2O2/c7-8(9(10)11)6-4-2-1-3-5-6/h1-5H

InChIKey

LHHIALSOMNPUOW-UHFFFAOYSA-N

Compound name

N-chloro-N-phenylnitramide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 240
Patents: 172.00395 Da
Monoisotopic Mass: 2.9
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]+	173.01123	128.7
[M+Na]+	194.99317	142.6
[M+NH4]+	190.03777	138.2
[M+K]+	210.96711	138.7
[M-H]-	170.99667	133.2
[M+Na-2H]-	192.97862	137.1
[M]+	172.00340	132.1
[M]-	172.00450	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe