CID 21275

5213-49-0

Structural Information

Molecular Formula

C₃H₂N₄O₄

SMILES

C1=C(NC(=N1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C3H2N4O4/c8-6(9)2-1-4-3(5-2)7(10)11/h1H,(H,4,5)

InChIKey

FLDSOXFRYVOGFK-UHFFFAOYSA-N

Compound name

2,5-dinitro-1H-imidazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 227
Patents: 158.0076 Da
Monoisotopic Mass: 0.4
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]+	159.01488	126.7
[M+Na]+	180.99682	134.0
[M-H]-	157.00032	127.4
[M+NH4]+	176.04142	143.6
[M+K]+	196.97076	125.1
[M+H-H2O]+	141.00486	129.1
[M+HCOO]-	203.00580	151.3
[M+CH3COO]-	217.02145	161.3
[M+Na-2H]-	178.98227	137.5
[M]+	158.00705	121.5
[M]-	158.00815	121.5

Literature stripe

literature stripe

Patent stripe

patents stripe