CID 97006

4-chloro-n-ethyl-2-nitroaniline

Structural Information

Molecular Formula

C₈H₉ClN₂O₂

SMILES

CCNC1=C(C=C(C=C1)Cl)[N+](=O)[O-]

InChI

InChI=1S/C8H9ClN2O2/c1-2-10-7-4-3-6(9)5-8(7)11(12)13/h3-5,10H,2H2,1H3

InChIKey

PVIUZYZWJNQCIR-UHFFFAOYSA-N

Compound name

4-chloro-N-ethyl-2-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 19
Patents: 200.03525 Da
Monoisotopic Mass: 3.2
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]+	201.04253	137.6
[M+Na]+	223.02447	151.7
[M+NH4]+	218.06907	146.6
[M+K]+	238.99841	147.2
[M-H]-	199.02797	141.9
[M+Na-2H]-	221.00992	144.8
[M]+	200.03470	141.0
[M]-	200.03580	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe