CID 2807780

Maybridge3_001631

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₄

SMILES

CCCC1=NN(C=C1C(=O)OCC)C(=O)C2=CC=CO2

InChI

InChI=1S/C14H16N2O4/c1-3-6-11-10(14(18)19-4-2)9-16(15-11)13(17)12-7-5-8-20-12/h5,7-9H,3-4,6H2,1-2H3

InChIKey

KXYAGIOOVGHXDC-UHFFFAOYSA-N

Compound name

ethyl 1-(furan-2-carbonyl)-3-propylpyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 276.111 Da
Monoisotopic Mass: 2.6
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]+	277.118276	161.5
[M+Na]+	299.100218	170.5
[M-H]-	275.103724	167.3
[M+NH4]+	294.144823	177.2
[M+K]+	315.074158	169.8
[M+H-H2O]+	259.108260	153.9
[M+HCOO]-	321.109201	184.5
[M+CH3COO]-	335.124851	196.5
[M+Na-2H]-	297.085666	162.4
[M]+	276.11045142	168.9
[M]-	276.11154858	168.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.