CID 334058

51985-95-6

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: 248
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]+	157.06078	130.7
[M+Na]+	179.04272	141.2
[M+NH4]+	174.08732	136.6
[M+K]+	195.01666	139.5
[M-H]-	155.04622	128.8
[M+Na-2H]-	177.02817	134.2
[M]+	156.05295	131.2
[M]-	156.05405	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe