CID 409438

N-methyl-2-nitrobenzylamine

Structural Information

Molecular Formula

C₈H₁₀N₂O₂

SMILES

CNCC1=CC=CC=C1[N+](=O)[O-]

InChI

InChI=1S/C8H10N2O2/c1-9-6-7-4-2-3-5-8(7)10(11)12/h2-5,9H,6H2,1H3

InChIKey

WGILVXQNSFDASI-UHFFFAOYSA-N

Compound name

N-methyl-1-(2-nitrophenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 75
Patents: 166.07423 Da
Monoisotopic Mass: 1.5
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]+	167.08151	131.9
[M+Na]+	189.06345	138.6
[M-H]-	165.06695	135.8
[M+NH4]+	184.10805	151.4
[M+K]+	205.03739	133.2
[M+H-H2O]+	149.07149	130.5
[M+HCOO]-	211.07243	159.0
[M+CH3COO]-	225.08808	175.4
[M+Na-2H]-	187.04890	141.0
[M]+	166.07368	130.0
[M]-	166.07478	130.0

Literature stripe

literature stripe

Patent stripe

patents stripe