CID 23005699

1-[1-(propan-2-yl)-1h-pyrazol-4-yl]ethan-1-one

Structural Information

Molecular Formula

C₈H₁₂N₂O

SMILES

CC(C)N1C=C(C=N1)C(=O)C

InChI

InChI=1S/C8H12N2O/c1-6(2)10-5-8(4-9-10)7(3)11/h4-6H,1-3H3

InChIKey

BIWZOSZMTVEENZ-UHFFFAOYSA-N

Compound name

1-(1-propan-2-ylpyrazol-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 152.09496 Da
Monoisotopic Mass: 0.6
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]+	153.10224	132.0
[M+Na]+	175.08418	140.6
[M-H]-	151.08768	133.4
[M+NH4]+	170.12878	152.5
[M+K]+	191.05812	139.9
[M+H-H2O]+	135.09222	125.4
[M+HCOO]-	197.09316	153.5
[M+CH3COO]-	211.10881	177.8
[M+Na-2H]-	173.06963	135.3
[M]+	152.09441	133.2
[M]-	152.09551	133.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe