CID 23005643

5932-31-0

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

CCOC(=O)C1=NNC2=C1CCC2

InChI

InChI=1S/C9H12N2O2/c1-2-13-9(12)8-6-4-3-5-7(6)10-11-8/h2-5H2,1H3,(H,10,11)

InChIKey

NDGAORNQTOHHSU-UHFFFAOYSA-N

Compound name

ethyl 1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 180.08987 Da
Monoisotopic Mass: 1.5
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]+	181.09715	139.5
[M+Na]+	203.07909	148.5
[M+NH4]+	198.12369	146.7
[M+K]+	219.05303	147.5
[M-H]-	179.08259	138.3
[M+Na-2H]-	201.06454	141.9
[M]+	180.08932	140.0
[M]-	180.09042	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe