CID 22042601

1-ethyl-4-ethynyl-1h-pyrazole

Structural Information

Molecular Formula

C₇H₈N₂

SMILES

CCN1C=C(C=N1)C#C

InChI

InChI=1S/C7H8N2/c1-3-7-5-8-9(4-2)6-7/h1,5-6H,4H2,2H3

InChIKey

GRNLVMIFGKUZFL-UHFFFAOYSA-N

Compound name

1-ethyl-4-ethynylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 120.06875 Da
Monoisotopic Mass: 0.8
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]+	121.07603	124.0
[M+Na]+	143.05797	136.2
[M+NH4]+	138.10257	128.9
[M+K]+	159.03191	128.6
[M-H]-	119.06147	116.8
[M+Na-2H]-	141.04342	127.4
[M]+	120.06820	122.8
[M]-	120.06930	122.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe