CID 12894100

3-ethyl-1-methyl-4,5-dihydro-1h-pyrazol-5-one

Structural Information

Molecular Formula

C₆H₁₀N₂O

SMILES

CCC1=NN(C(=O)C1)C

InChI

InChI=1S/C6H10N2O/c1-3-5-4-6(9)8(2)7-5/h3-4H2,1-2H3

InChIKey

UIARRXNAPPSDFS-UHFFFAOYSA-N

Compound name

5-ethyl-2-methyl-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 126.079315 Da
Monoisotopic Mass: 0.2
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]+	127.08659	123.9
[M+Na]+	149.06853	133.7
[M-H]-	125.07204	125.3
[M+NH4]+	144.11314	145.8
[M+K]+	165.04247	132.9
[M+H-H2O]+	109.07658	117.7
[M+HCOO]-	171.07752	146.6
[M+CH3COO]-	185.09317	171.5
[M+Na-2H]-	147.05398	128.9
[M]+	126.07877	124.6
[M]-	126.07986	124.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe