CID 138112739

3-fluoro-4-nitro-1h-pyrazole

Structural Information

Molecular Formula

C₃H₂FN₃O₂

SMILES

C1=NNC(=C1[N+](=O)[O-])F

InChI

InChI=1S/C3H2FN3O2/c4-3-2(7(8)9)1-5-6-3/h1H,(H,5,6)

InChIKey

UPBOENTXFGZFGA-UHFFFAOYSA-N

Compound name

5-fluoro-4-nitro-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 131.0131 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]+	132.02038	117.4
[M+Na]+	154.00232	126.6
[M-H]-	130.00582	116.6
[M+NH4]+	149.04692	137.1
[M+K]+	169.97626	121.2
[M+H-H2O]+	114.01036	115.0
[M+HCOO]-	176.01130	140.8
[M+CH3COO]-	190.02695	160.9
[M+Na-2H]-	151.98777	126.2
[M]+	131.01255	112.9
[M]-	131.01365	112.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe