CID 13795413

4-nitro-n-propylaniline

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

CCCNC1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C9H12N2O2/c1-2-7-10-8-3-5-9(6-4-8)11(12)13/h3-6,10H,2,7H2,1H3

InChIKey

MROWFEAYAXMMRD-UHFFFAOYSA-N

Compound name

4-nitro-N-propylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 76
Patents: 180.08987 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]+	181.097146	136.7
[M+Na]+	203.079088	143.0
[M-H]-	179.082594	140.4
[M+NH4]+	198.123693	155.7
[M+K]+	219.053028	137.3
[M+H-H2O]+	163.087130	135.1
[M+HCOO]-	225.088071	163.5
[M+CH3COO]-	239.103721	178.5
[M+Na-2H]-	201.064536	145.2
[M]+	180.08932142	135.2
[M]-	180.09041858	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe