CID 100456

10598-82-0

Structural Information

Molecular Formula

C₁₀H₈N₄O₄

SMILES

C1=CC(=CC=C1CN2C=CN=C2[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C10H8N4O4/c15-13(16)9-3-1-8(2-4-9)7-12-6-5-11-10(12)14(17)18/h1-6H,7H2

InChIKey

RWPFPGHZOBMJRL-UHFFFAOYSA-N

Compound name

2-nitro-1-[(4-nitrophenyl)methyl]imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 248.05455 Da
Monoisotopic Mass: 1.7
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]+	249.06183	153.2
[M+Na]+	271.04377	166.6
[M+NH4]+	266.08837	159.7
[M+K]+	287.01771	168.0
[M-H]-	247.04727	157.6
[M+Na-2H]-	269.02922	159.8
[M]+	248.05400	155.9
[M]-	248.05510	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe