CID 485409

Ethyl[(3-nitrophenyl)methyl]amine hydrochloride

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

CCNCC1=CC(=CC=C1)[N+](=O)[O-]

InChI

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

InChIKey

VVXKCFGNOOAFGU-UHFFFAOYSA-N

Compound name

N-[(3-nitrophenyl)methyl]ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 31
Patents: 180.08987 Da
Monoisotopic Mass: 1.8
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]+	181.09715	136.7
[M+Na]+	203.07909	143.0
[M-H]-	179.08259	140.4
[M+NH4]+	198.12369	155.7
[M+K]+	219.05303	137.3
[M+H-H2O]+	163.08713	135.1
[M+HCOO]-	225.08807	163.5
[M+CH3COO]-	239.10372	178.5
[M+Na-2H]-	201.06454	145.2
[M]+	180.08932	135.2
[M]-	180.09042	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe