CID 12498123

2-nitrophenethylamine

Structural Information

Molecular Formula

C₈H₁₀N₂O₂

SMILES

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

InChI

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

InChIKey

UIYSCXBCJJMZQR-UHFFFAOYSA-N

Compound name

2-(2-nitrophenyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 217
Patents: 166.07423 Da
Monoisotopic Mass: 1.3
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	132.3
[M+Na]+	189.06345	139.0
[M-H]-	165.06695	135.7
[M+NH4]+	184.10805	151.6
[M+K]+	205.03739	133.2
[M+H-H2O]+	149.07149	131.0
[M+HCOO]-	211.07243	158.8
[M+CH3COO]-	225.08808	174.7
[M+Na-2H]-	187.04890	140.3
[M]+	166.07368	129.4
[M]-	166.07478	129.4

Literature stripe

literature stripe

Patent stripe

patents stripe