CID 137058878

3-nitropyrazolo[1,5-a]pyrimidin-5(4h)-one

Structural Information

Molecular Formula

C₆H₄N₄O₃

SMILES

C1=CN2C(=C(C=N2)[N+](=O)[O-])NC1=O

InChI

InChI=1S/C6H4N4O3/c11-5-1-2-9-6(8-5)4(3-7-9)10(12)13/h1-3H,(H,8,11)

InChIKey

DIZHINPGGGRDRY-UHFFFAOYSA-N

Compound name

3-nitro-4H-pyrazolo[1,5-a]pyrimidin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 180.02834 Da
Monoisotopic Mass: -0.5
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]+	181.03562	129.3
[M+Na]+	203.01756	143.2
[M+NH4]+	198.06216	136.1
[M+K]+	218.99150	143.0
[M-H]-	179.02106	129.9
[M+Na-2H]-	201.00301	135.2
[M]+	180.02779	131.1
[M]-	180.02889	131.1

Literature stripe

literature stripe

Patent stripe

patents stripe