CID 420851

N,n-dimethyl-2-nitrobenzylamine

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

CN(C)CC1=CC=CC=C1[N+](=O)[O-]

InChI

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

InChIKey

FCAMUPIRWKNASD-UHFFFAOYSA-N

Compound name

N,N-dimethyl-1-(2-nitrophenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 180.08987 Da
Monoisotopic Mass: 2.0
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	136.8
[M+Na]+	203.079088	143.3
[M-H]-	179.082594	142.0
[M+NH4]+	198.123693	156.5
[M+K]+	219.053028	139.0
[M+H-H2O]+	163.087130	135.1
[M+HCOO]-	225.088071	164.1
[M+CH3COO]-	239.103721	182.1
[M+Na-2H]-	201.064536	144.6
[M]+	180.08932142	136.5
[M]-	180.09041858	136.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe