CID 14003890

Ethyl 5-ethyl-1-methyl-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula

C₉H₁₄N₂O₂

SMILES

CCC1=C(C=NN1C)C(=O)OCC

InChI

InChI=1S/C9H14N2O2/c1-4-8-7(6-10-11(8)3)9(12)13-5-2/h6H,4-5H2,1-3H3

InChIKey

BOPLBCKURJDPFH-UHFFFAOYSA-N

Compound name

ethyl 5-ethyl-1-methylpyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 182.10553 Da
Monoisotopic Mass: 1.3
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]+	183.11281	139.2
[M+Na]+	205.09475	148.5
[M-H]-	181.09825	140.6
[M+NH4]+	200.13935	158.8
[M+K]+	221.06869	147.6
[M+H-H2O]+	165.10279	132.4
[M+HCOO]-	227.10373	161.6
[M+CH3COO]-	241.11938	182.4
[M+Na-2H]-	203.08020	142.4
[M]+	182.10498	143.1
[M]-	182.10608	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe