CID 135463933

6-chloro-5-nitro-1,4-dihydropyrimidin-4-one

Structural Information

Molecular Formula

C₄H₂ClN₃O₃

SMILES

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

InChI

InChI=1S/C4H2ClN3O3/c5-3-2(8(10)11)4(9)7-1-6-3/h1H,(H,6,7,9)

InChIKey

MXCCPRWUTGSJRR-UHFFFAOYSA-N

Compound name

4-chloro-5-nitro-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 174.97847 Da
Monoisotopic Mass: 0.2
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]+	175.98575	126.3
[M+Na]+	197.96769	136.6
[M-H]-	173.97119	126.6
[M+NH4]+	193.01229	143.3
[M+K]+	213.94163	129.2
[M+H-H2O]+	157.97573	125.3
[M+HCOO]-	219.97667	145.3
[M+CH3COO]-	233.99232	167.3
[M+Na-2H]-	195.95314	136.1
[M]+	174.97792	125.5
[M]-	174.97902	125.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe