CID 5119603

264209-20-3

Structural Information

Molecular Formula

C₅H₈N₂O₂

SMILES

COCC1=NNC(=O)C1

InChI

InChI=1S/C5H8N2O2/c1-9-3-4-2-5(8)7-6-4/h2-3H2,1H3,(H,7,8)

InChIKey

AKVFWXLMAORXGT-UHFFFAOYSA-N

Compound name

3-(methoxymethyl)-1,4-dihydropyrazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 128.05858 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]+	129.06586	123.7
[M+Na]+	151.04780	132.4
[M-H]-	127.05130	123.4
[M+NH4]+	146.09240	144.3
[M+K]+	167.02174	131.4
[M+H-H2O]+	111.05584	117.3
[M+HCOO]-	173.05678	145.4
[M+CH3COO]-	187.07243	166.7
[M+Na-2H]-	149.03325	129.4
[M]+	128.05803	123.1
[M]-	128.05913	123.1

Literature stripe

literature stripe

Patent stripe

patents stripe