CID 5279045

Chembl191126

Structural Information

Molecular Formula

C₁₃H₁₆N₄O₂

SMILES

CC1=NC=C(N1CCNCC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H16N4O2/c1-11-15-10-13(17(18)19)16(11)8-7-14-9-12-5-3-2-4-6-12/h2-6,10,14H,7-9H2,1H3

InChIKey

DLZYGKDTCLHIKL-UHFFFAOYSA-N

Compound name

N-benzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 260.12732 Da
Monoisotopic Mass: 1.4
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]+	261.134596	157.8
[M+Na]+	283.116538	163.9
[M-H]-	259.120044	162.1
[M+NH4]+	278.161143	172.4
[M+K]+	299.090478	156.4
[M+H-H2O]+	243.124580	153.2
[M+HCOO]-	305.125521	182.7
[M+CH3COO]-	319.141171	192.8
[M+Na-2H]-	281.101986	164.7
[M]+	260.12677142	156.9
[M]-	260.12786858	156.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.