CID 10855544

31272-05-6

Structural Information

Molecular Formula

C₇H₁₂N₂O

SMILES

CC(C)C1=NN(C(=O)C1)C

InChI

InChI=1S/C7H12N2O/c1-5(2)6-4-7(10)9(3)8-6/h5H,4H2,1-3H3

InChIKey

WPQPFSSBBYCLEA-UHFFFAOYSA-N

Compound name

2-methyl-5-propan-2-yl-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 140.09496 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]+	141.10224	128.7
[M+Na]+	163.08418	137.8
[M-H]-	139.08768	130.0
[M+NH4]+	158.12878	149.9
[M+K]+	179.05812	137.1
[M+H-H2O]+	123.09222	122.4
[M+HCOO]-	185.09316	150.0
[M+CH3COO]-	199.10881	175.4
[M+Na-2H]-	161.06963	132.0
[M]+	140.09441	129.1
[M]-	140.09551	129.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe