CID 3066547

110525-55-8

Structural Information

Molecular Formula

C₉H₁₄N₂O₂

SMILES

CCOC(=O)CCCN1C=CC=N1

InChI

InChI=1S/C9H14N2O2/c1-2-13-9(12)5-3-7-11-8-4-6-10-11/h4,6,8H,2-3,5,7H2,1H3

InChIKey

FGGKUMKJPXBPNS-UHFFFAOYSA-N

Compound name

ethyl 4-pyrazol-1-ylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 182.10553 Da
Monoisotopic Mass: 0.7
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]+	183.112806	140.4
[M+Na]+	205.094748	147.7
[M-H]-	181.098254	140.9
[M+NH4]+	200.139353	159.3
[M+K]+	221.068688	146.8
[M+H-H2O]+	165.102790	132.8
[M+HCOO]-	227.103731	162.7
[M+CH3COO]-	241.119381	180.1
[M+Na-2H]-	203.080196	144.9
[M]+	182.10498142	143.4
[M]-	182.10607858	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe