CID 68027969

1-(4-nitro-1h-pyrazol-5-yl)ethanone

Structural Information

Molecular Formula

C₅H₅N₃O₃

SMILES

CC(=O)C1=C(C=NN1)[N+](=O)[O-]

InChI

InChI=1S/C5H5N3O3/c1-3(9)5-4(8(10)11)2-6-7-5/h2H,1H3,(H,6,7)

InChIKey

LJGXIJAVQQCOIP-UHFFFAOYSA-N

Compound name

1-(4-nitro-1H-pyrazol-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 155.0331 Da
Monoisotopic Mass: 0.1
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]+	156.04038	127.4
[M+Na]+	178.02232	138.2
[M+NH4]+	173.06692	133.6
[M+K]+	193.99626	139.2
[M-H]-	154.02582	127.2
[M+Na-2H]-	176.00777	131.4
[M]+	155.03255	128.3
[M]-	155.03365	128.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe