CID 120116

28997-31-1

Structural Information

Molecular Formula

C₁₄H₁₂N₄O₄

SMILES

CC1=NC=C(N1CCN2C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-]

InChI

InChI=1S/C14H12N4O4/c1-9-15-8-12(18(21)22)16(9)6-7-17-13(19)10-4-2-3-5-11(10)14(17)20/h2-5,8H,6-7H2,1H3

InChIKey

JIYZWSLKPBBNTE-UHFFFAOYSA-N

Compound name

2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 6
Patents: 300.08585 Da
Monoisotopic Mass: 1.0
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]+	301.093126	167.2
[M+Na]+	323.075068	176.4
[M-H]-	299.078574	172.5
[M+NH4]+	318.119673	182.1
[M+K]+	339.049008	168.6
[M+H-H2O]+	283.083110	163.5
[M+HCOO]-	345.084051	189.1
[M+CH3COO]-	359.099701	197.8
[M+Na-2H]-	321.060516	170.9
[M]+	300.08530142	168.3
[M]-	300.08639858	168.3

Literature stripe

literature stripe

Patent stripe

patents stripe