CID 95153

29968-78-3

Structural Information

Molecular Formula

C₈H₁₀N₂O₂

SMILES

C1=CC(=CC=C1CCN)[N+](=O)[O-]

InChI

InChI=1S/C8H10N2O2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5-6,9H2

InChIKey

IOXOZOPLBFXYLM-UHFFFAOYSA-N

Compound name

2-(4-nitrophenyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 2054
Patents: 166.07423 Da
Monoisotopic Mass: 1.2
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]+	167.081506	132.3
[M+Na]+	189.063448	139.0
[M-H]-	165.066954	135.7
[M+NH4]+	184.108053	151.6
[M+K]+	205.037388	133.2
[M+H-H2O]+	149.071490	131.0
[M+HCOO]-	211.072431	158.8
[M+CH3COO]-	225.088081	174.7
[M+Na-2H]-	187.048896	140.3
[M]+	166.07368142	129.4
[M]-	166.07477858	129.4

Literature stripe

literature stripe

Patent stripe

patents stripe