CID 485410

Benzenemethanamine, 3-nitro-n-propyl-

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂

SMILES

CCCNCC1=CC(=CC=C1)[N+](=O)[O-]

InChI

InChI=1S/C10H14N2O2/c1-2-6-11-8-9-4-3-5-10(7-9)12(13)14/h3-5,7,11H,2,6,8H2,1H3

InChIKey

MHSBRCGJOPIKLT-UHFFFAOYSA-N

Compound name

N-[(3-nitrophenyl)methyl]propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 194.10553 Da
Monoisotopic Mass: 2.4
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]+	195.11281	141.5
[M+Na]+	217.09475	147.4
[M-H]-	193.09825	145.0
[M+NH4]+	212.13935	160.0
[M+K]+	233.06869	141.4
[M+H-H2O]+	177.10279	139.8
[M+HCOO]-	239.10373	168.0
[M+CH3COO]-	253.11938	181.6
[M+Na-2H]-	215.08020	149.5
[M]+	194.10498	140.4
[M]-	194.10608	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe