CID 56956235

Ethyl 4-fluoro-5-methyl-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula

C₇H₉FN₂O₂

SMILES

CCOC(=O)C1=NNC(=C1F)C

InChI

InChI=1S/C7H9FN2O2/c1-3-12-7(11)6-5(8)4(2)9-10-6/h3H2,1-2H3,(H,9,10)

InChIKey

IORLZUSUXYOBTQ-UHFFFAOYSA-N

Compound name

ethyl 4-fluoro-5-methyl-1H-pyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 172.0648 Da
Monoisotopic Mass: 1.3
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]+	173.072076	133.1
[M+Na]+	195.054018	142.8
[M-H]-	171.057524	132.1
[M+NH4]+	190.098623	152.3
[M+K]+	211.027958	141.0
[M+H-H2O]+	155.062060	125.9
[M+HCOO]-	217.063001	153.6
[M+CH3COO]-	231.078651	176.4
[M+Na-2H]-	193.039466	136.3
[M]+	172.06425142	133.3
[M]-	172.06534858	133.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe