CID 112998

4,5-dichloro-n-ethyl-2-nitroaniline

Structural Information

Molecular Formula

C₈H₈Cl₂N₂O₂

SMILES

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

InChI

InChI=1S/C8H8Cl2N2O2/c1-2-11-7-3-5(9)6(10)4-8(7)12(13)14/h3-4,11H,2H2,1H3

InChIKey

IYHKPJYDDKJPLJ-UHFFFAOYSA-N

Compound name

4,5-dichloro-N-ethyl-2-nitroaniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
Patents: 233.99628 Da
Monoisotopic Mass: 3.8
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]+	235.003556	146.9
[M+Na]+	256.985498	155.8
[M-H]-	232.989004	150.0
[M+NH4]+	252.030103	165.3
[M+K]+	272.959438	147.4
[M+H-H2O]+	216.993540	147.8
[M+HCOO]-	278.994481	164.1
[M+CH3COO]-	293.010131	186.3
[M+Na-2H]-	254.970946	152.8
[M]+	233.99573142	148.8
[M]-	233.99682858	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe