CID 13015879

Nitropyrimidine

Structural Information

Molecular Formula

C₄H₃N₃O₂

SMILES

C1=CN=C(N=C1)[N+](=O)[O-]

InChI

InChI=1S/C4H3N3O2/c8-7(9)4-5-2-1-3-6-4/h1-3H

InChIKey

UQOKRDJILZMZKU-UHFFFAOYSA-N

Compound name

2-nitropyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1900
Patents: 125.02253 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]+	126.02981	118.1
[M+Na]+	148.01175	126.5
[M-H]-	124.01525	119.6
[M+NH4]+	143.05635	136.7
[M+K]+	163.98569	121.9
[M+H-H2O]+	108.01979	115.8
[M+HCOO]-	170.02073	143.0
[M+CH3COO]-	184.03638	163.0
[M+Na-2H]-	145.99720	130.3
[M]+	125.02198	116.0
[M]-	125.02308	116.0

Literature stripe

literature stripe

Patent stripe

patents stripe