CID 58356440

1-ethyl-4-fluoro-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula

C₆H₇FN₂O₂

SMILES

CCN1C(=C(C=N1)F)C(=O)O

InChI

InChI=1S/C6H7FN2O2/c1-2-9-5(6(10)11)4(7)3-8-9/h3H,2H2,1H3,(H,10,11)

InChIKey

PTXAXLLWRHGJFC-UHFFFAOYSA-N

Compound name

2-ethyl-4-fluoropyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 158.04915 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]+	159.05643	128.2
[M+Na]+	181.03837	138.3
[M-H]-	157.04187	127.3
[M+NH4]+	176.08297	147.9
[M+K]+	197.01231	136.7
[M+H-H2O]+	141.04641	121.2
[M+HCOO]-	203.04735	149.0
[M+CH3COO]-	217.06300	174.1
[M+Na-2H]-	179.02382	132.0
[M]+	158.04860	128.0
[M]-	158.04970	128.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe