CID 25247502

1239717-20-4

Structural Information

Molecular Formula

C₁₁H₉FN₂O₂

SMILES

COC(=O)C1=CC(=NN1)C2=CC=CC=C2F

InChI

InChI=1S/C11H9FN2O2/c1-16-11(15)10-6-9(13-14-10)7-4-2-3-5-8(7)12/h2-6H,1H3,(H,13,14)

InChIKey

FRQUGJQHNHIGBU-UHFFFAOYSA-N

Compound name

methyl 3-(2-fluorophenyl)-1H-pyrazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 220.0648 Da
Monoisotopic Mass: 2.2
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]+	221.072076	144.8
[M+Na]+	243.054018	154.1
[M-H]-	219.057524	146.9
[M+NH4]+	238.098623	161.6
[M+K]+	259.027958	150.4
[M+H-H2O]+	203.062060	136.2
[M+HCOO]-	265.063001	165.5
[M+CH3COO]-	279.078651	184.0
[M+Na-2H]-	241.039466	148.2
[M]+	220.06425142	143.9
[M]-	220.06534858	143.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.