CID 136903

1125-28-6

Structural Information

Molecular Formula

C₈H₁₂N₂O

SMILES

CC1=C(C(=NN1C)C)C(=O)C

InChI

InChI=1S/C8H12N2O/c1-5-8(7(3)11)6(2)10(4)9-5/h1-4H3

InChIKey

RRRUNQHYQYTSHH-UHFFFAOYSA-N

Compound name

1-(1,3,5-trimethylpyrazol-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 152.09496 Da
Monoisotopic Mass: 0.7
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	132.7
[M+Na]+	175.08418	144.7
[M+NH4]+	170.12878	140.1
[M+K]+	191.05812	141.5
[M-H]-	151.08768	132.7
[M+Na-2H]-	173.06963	137.2
[M]+	152.09441	134.2
[M]-	152.09551	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe