CID 15374525

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

Structural Information

Molecular Formula

C₆H₇FN₂O₂

SMILES

CCOC(=O)C1=C(C=NN1)F

InChI

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

InChIKey

NOCRTGISAGQDJB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 158.04915 Da
Monoisotopic Mass: 0.9
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]+	159.056426	128.9
[M+Na]+	181.038368	138.1
[M-H]-	157.041874	127.6
[M+NH4]+	176.082973	148.3
[M+K]+	197.012308	136.6
[M+H-H2O]+	141.046410	121.5
[M+HCOO]-	203.047351	149.7
[M+CH3COO]-	217.063001	172.2
[M+Na-2H]-	179.023816	133.3
[M]+	158.04860142	128.3
[M]-	158.04969858	128.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe