CID 334058

5-hydroxy-1-methyl-1h-pyrazole-3-carboxylic acid methyl ester

Structural Information

Molecular Formula

C₆H₈N₂O₃

SMILES

CN1C(=O)C=C(N1)C(=O)OC

InChI

InChI=1S/C6H8N2O3/c1-8-5(9)3-4(7-8)6(10)11-2/h3,7H,1-2H3

InChIKey

LWNUKBMQSHAGKD-UHFFFAOYSA-N

Compound name

methyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 265
Patents: 156.0535 Da
Monoisotopic Mass: 0.0
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]+	157.060776	128.2
[M+Na]+	179.042718	138.5
[M-H]-	155.046224	128.8
[M+NH4]+	174.087323	148.0
[M+K]+	195.016658	137.3
[M+H-H2O]+	139.050760	122.1
[M+HCOO]-	201.051701	150.5
[M+CH3COO]-	215.067351	172.0
[M+Na-2H]-	177.028166	132.5
[M]+	156.05295142	129.8
[M]-	156.05404858	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe