CID 13333936

96546-39-3

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₃

SMILES

CCOC(=O)C1=NNC2=C1C(=O)CCC2

InChI

InChI=1S/C10H12N2O3/c1-2-15-10(14)9-8-6(11-12-9)4-3-5-7(8)13/h2-5H2,1H3,(H,11,12)

InChIKey

OVRGWKICQMIBLC-UHFFFAOYSA-N

Compound name

ethyl 4-oxo-1,5,6,7-tetrahydroindazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 208.0848 Da
Monoisotopic Mass: 0.9
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]+	209.092076	144.7
[M+Na]+	231.074018	152.6
[M-H]-	207.077524	145.1
[M+NH4]+	226.118623	163.1
[M+K]+	247.047958	150.0
[M+H-H2O]+	191.082060	138.0
[M+HCOO]-	253.083001	162.6
[M+CH3COO]-	267.098651	182.2
[M+Na-2H]-	229.059466	148.0
[M]+	208.08425142	143.8
[M]-	208.08534858	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe