CID 66580

86-49-7

Structural Information

Molecular Formula

C₁₀H₁₃ClN₂O₂

SMILES

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

InChI

InChI=1S/C10H13ClN2O2/c1-3-12(4-2)10-6-5-8(13(14)15)7-9(10)11/h5-7H,3-4H2,1-2H3

InChIKey

PCVJAZCSKCCKPQ-UHFFFAOYSA-N

Compound name

2-chloro-N,N-diethyl-4-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 228.06656 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]+	229.07384	149.0
[M+Na]+	251.05578	156.4
[M-H]-	227.05928	153.9
[M+NH4]+	246.10038	167.8
[M+K]+	267.02972	150.1
[M+H-H2O]+	211.06382	148.3
[M+HCOO]-	273.06476	171.3
[M+CH3COO]-	287.08041	190.1
[M+Na-2H]-	249.04123	154.9
[M]+	228.06601	151.5
[M]-	228.06711	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe