CID 16226722

Methyl[1-(3-nitrophenyl)ethyl]amine

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

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

InChI

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

InChIKey

OFDFLRRBKHRICK-UHFFFAOYSA-N

Compound name

N-methyl-1-(3-nitrophenyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
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	142.7
[M-H]-	179.08259	140.5
[M+NH4]+	198.12369	155.6
[M+K]+	219.05303	137.5
[M+H-H2O]+	163.08713	135.3
[M+HCOO]-	225.08807	162.5
[M+CH3COO]-	239.10372	179.2
[M+Na-2H]-	201.06454	144.0
[M]+	180.08932	134.5
[M]-	180.09042	134.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe