CID 3078478

121306-81-8

Structural Information

Molecular Formula

C₇H₁₂N₂O₂

SMILES

CCC1CC=NN1C(=O)OC

InChI

InChI=1S/C7H12N2O2/c1-3-6-4-5-8-9(6)7(10)11-2/h5-6H,3-4H2,1-2H3

InChIKey

BHLOOHRJCILVDA-UHFFFAOYSA-N

Compound name

methyl 3-ethyl-3,4-dihydropyrazole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 156.08987 Da
Monoisotopic Mass: 0.6
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]+	157.09715	132.8
[M+Na]+	179.07909	141.0
[M-H]-	155.08259	133.8
[M+NH4]+	174.12369	153.1
[M+K]+	195.05303	140.9
[M+H-H2O]+	139.08713	126.1
[M+HCOO]-	201.08807	154.4
[M+CH3COO]-	215.10372	174.9
[M+Na-2H]-	177.06454	136.7
[M]+	156.08932	134.0
[M]-	156.09042	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe