CID 1048

Pyrazole

Structural Information

Molecular Formula

C₃H₄N₂

SMILES

C1=CNN=C1

InChI

InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)

InChIKey

WTKZEGDFNFYCGP-UHFFFAOYSA-N

Compound name

1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2790
References: 80546
Patents: 68.037445 Da
Monoisotopic Mass: 0.3
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]+	69.044721	109.0
[M+Na]+	91.026663	120.8
[M+NH4]+	86.071268	117.9
[M+K]+	107.00060	116.9
[M-H]-	67.030169	109.4
[M+Na-2H]-	89.012111	116.2
[M]+	68.036896	110.6
[M]-	68.037994	110.6

Literature stripe

literature stripe

Patent stripe

patents stripe