CID 7017843

1h-pyrazol-1-ylacetonitrile

Structural Information

Molecular Formula

C₅H₅N₃

SMILES

C1=CN(N=C1)CC#N

InChI

InChI=1S/C5H5N3/c6-2-5-8-4-1-3-7-8/h1,3-4H,5H2

InChIKey

KQULXIRGBBDZKY-UHFFFAOYSA-N

Compound name

2-pyrazol-1-ylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 42
Patents: 107.04835 Da
Monoisotopic Mass: -0.5
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]+	108.05563	121.7
[M+Na]+	130.03757	133.1
[M+NH4]+	125.08217	126.6
[M+K]+	146.01151	125.8
[M-H]-	106.04107	115.0
[M+Na-2H]-	128.02302	125.8
[M]+	107.04780	120.4
[M]-	107.04890	120.4

Literature stripe

literature stripe

Patent stripe

patents stripe