CID 15634681

2-(1h-pyrazol-3-yl)acetonitrile

Structural Information

Molecular Formula

C₅H₅N₃

SMILES

C1=C(NN=C1)CC#N

InChI

InChI=1S/C5H5N3/c6-3-1-5-2-4-7-8-5/h2,4H,1H2,(H,7,8)

InChIKey

IGBOXGVHHSLXPE-UHFFFAOYSA-N

Compound name

2-(1H-pyrazol-5-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 107.04835 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]+	108.05563	122.2
[M+Na]+	130.03757	133.2
[M+NH4]+	125.08217	126.8
[M+K]+	146.01151	126.1
[M-H]-	106.04107	115.1
[M+Na-2H]-	128.02302	125.8
[M]+	107.04780	120.7
[M]-	107.04890	120.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe