CID 12278295

4-amino-1h-pyrazole-3-carbonitrile

Structural Information

Molecular Formula

C₄H₄N₄

SMILES

C1=NNC(=C1N)C#N

InChI

InChI=1S/C4H4N4/c5-1-4-3(6)2-7-8-4/h2H,6H2,(H,7,8)

InChIKey

PKRKJRIVVOGXHM-UHFFFAOYSA-N

Compound name

4-amino-1H-pyrazole-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 171
Patents: 108.043594 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]+	109.050870	118.9
[M+Na]+	131.032812	129.1
[M-H]-	107.036318	118.0
[M+NH4]+	126.077417	137.3
[M+K]+	147.006752	127.1
[M+H-H2O]+	91.040854	105.2
[M+HCOO]-	153.041795	138.2
[M+CH3COO]-	167.057445	179.5
[M+Na-2H]-	129.018260	124.9
[M]+	108.04304542	110.5
[M]-	108.04414258	110.5

Literature stripe

literature stripe

Patent stripe

patents stripe