CID 338418

4-nitro-1h-pyrazole-3-carbonitrile

Structural Information

Molecular Formula

C₄H₂N₄O₂

SMILES

C1=NNC(=C1[N+](=O)[O-])C#N

InChI

InChI=1S/C4H2N4O2/c5-1-3-4(8(9)10)2-6-7-3/h2H,(H,6,7)

InChIKey

BLSWMOIYTDLKTA-UHFFFAOYSA-N

Compound name

4-nitro-1H-pyrazole-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 138.01778 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]+	139.02506	126.4
[M+Na]+	161.00700	136.0
[M-H]-	137.01050	125.8
[M+NH4]+	156.05160	143.2
[M+K]+	176.98094	130.8
[M+H-H2O]+	121.01504	116.7
[M+HCOO]-	183.01598	146.1
[M+CH3COO]-	197.03163	176.7
[M+Na-2H]-	158.99245	133.9
[M]+	138.01723	118.1
[M]-	138.01833	118.1

Literature stripe

literature stripe

Patent stripe

patents stripe