CID 45082193

Propyl 4,5-dihydro-1h-pyrazole-3-carboxylate

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]+	157.097146	133.9
[M+Na]+	179.079088	140.6
[M-H]-	155.082594	133.1
[M+NH4]+	174.123693	153.1
[M+K]+	195.053028	139.6
[M+H-H2O]+	139.087130	126.9
[M+HCOO]-	201.088071	153.9
[M+CH3COO]-	215.103721	171.8
[M+Na-2H]-	177.064536	138.0
[M]+	156.08932142	132.9
[M]-	156.09041858	132.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.