CID 45116491

126416-41-9

Structural Information

Molecular Formula

C₅H₈N₂O₂

SMILES

COC(=O)C1CCN=N1

InChI

InChI=1S/C5H8N2O2/c1-9-5(8)4-2-3-6-7-4/h4H,2-3H2,1H3

InChIKey

NPXFBJIDOATJDZ-UHFFFAOYSA-N

Compound name

methyl 4,5-dihydro-3H-pyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 128.05858 Da
Monoisotopic Mass: 0.5
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]+	129.065856	123.8
[M+Na]+	151.047798	131.8
[M-H]-	127.051304	124.7
[M+NH4]+	146.092403	144.8
[M+K]+	167.021738	132.3
[M+H-H2O]+	111.055840	117.1
[M+HCOO]-	173.056781	146.0
[M+CH3COO]-	187.072431	168.4
[M+Na-2H]-	149.033246	129.5
[M]+	128.05803142	124.0
[M]-	128.05912858	124.0

Literature stripe

literature stripe

Patent stripe

patents stripe