CID 45082193

105169-46-8

Structural Information

Molecular Formula

C₇H₁₂N₂O₂

SMILES

CCCOC(=O)C1=NNCC1

InChI

InChI=1S/C7H12N2O2/c1-2-5-11-7(10)6-3-4-8-9-6/h8H,2-5H2,1H3

InChIKey

YWQUJLFJDKOKGC-UHFFFAOYSA-N

Compound name

propyl 4,5-dihydro-1H-pyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 156.08987 Da
Monoisotopic Mass: 1.0
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]+	157.09715	133.9
[M+Na]+	179.07909	140.6
[M-H]-	155.08259	133.1
[M+NH4]+	174.12369	153.1
[M+K]+	195.05303	139.6
[M+H-H2O]+	139.08713	126.9
[M+HCOO]-	201.08807	153.9
[M+CH3COO]-	215.10372	171.8
[M+Na-2H]-	177.06454	138.0
[M]+	156.08932	132.9
[M]-	156.09042	132.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.