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

7
Annotation Hits: 2798
References: 163500
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	108.1
[M+Na]+	91.026663	116.6
[M-H]-	67.030169	107.7
[M+NH4]+	86.071268	130.7
[M+K]+	107.00060	115.7
[M+H-H2O]+	51.034705	101.8
[M+HCOO]-	113.03565	131.2
[M+CH3COO]-	127.05130	155.1
[M+Na-2H]-	89.012111	117.4
[M]+	68.036896	105.3
[M]-	68.037994	105.3

Literature stripe

literature stripe

Patent stripe

patents stripe