CID 22356652

166313-50-4

Structural Information

Molecular Formula

C₉H₁₂N₂O₃

SMILES

CCOC(=O)C1=C(C(=NN1C)C)C=O

InChI

InChI=1S/C9H12N2O3/c1-4-14-9(13)8-7(5-12)6(2)10-11(8)3/h5H,4H2,1-3H3

InChIKey

WQMZIRBECAVHHJ-UHFFFAOYSA-N

Compound name

ethyl 4-formyl-2,5-dimethylpyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 196.0848 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]+	197.09208	142.8
[M+Na]+	219.07402	153.7
[M+NH4]+	214.11862	148.6
[M+K]+	235.04796	151.2
[M-H]-	195.07752	141.4
[M+Na-2H]-	217.05947	146.0
[M]+	196.08425	143.6
[M]-	196.08535	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe