CID 54593338

2-(4-formyl-1h-pyrazol-1-yl)ethyl acetate

Structural Information

Molecular Formula

C₈H₁₀N₂O₃

SMILES

CC(=O)OCCN1C=C(C=N1)C=O

InChI

InChI=1S/C8H10N2O3/c1-7(12)13-3-2-10-5-8(6-11)4-9-10/h4-6H,2-3H2,1H3

InChIKey

GJNWFGFRZMKZAQ-UHFFFAOYSA-N

Compound name

2-(4-formylpyrazol-1-yl)ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 182.06914 Da
Monoisotopic Mass: -0.5
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]+	183.07642	138.8
[M+Na]+	205.05836	149.1
[M+NH4]+	200.10296	144.7
[M+K]+	221.03230	146.5
[M-H]-	181.06186	137.3
[M+Na-2H]-	203.04381	142.7
[M]+	182.06859	139.4
[M]-	182.06969	139.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.