CID 77229

4-butyl-2-nitroaniline

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂

SMILES

CCCCC1=CC(=C(C=C1)N)[N+](=O)[O-]

InChI

InChI=1S/C10H14N2O2/c1-2-3-4-8-5-6-9(11)10(7-8)12(13)14/h5-7H,2-4,11H2,1H3

InChIKey

RAKSJFYIAHRHCH-UHFFFAOYSA-N

Compound name

4-butyl-2-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 194.10553 Da
Monoisotopic Mass: 3.5
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]+	195.11281	141.1
[M+Na]+	217.09475	153.6
[M+NH4]+	212.13935	149.3
[M+K]+	233.06869	149.8
[M-H]-	193.09825	145.1
[M+Na-2H]-	215.08020	147.1
[M]+	194.10498	143.8
[M]-	194.10608	143.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe