CID 3159607

890652-03-6

Structural Information

Molecular Formula

C₁₀H₇FN₂O

SMILES

C1=CC(=CC=C1N2C=C(C=N2)C=O)F

InChI

InChI=1S/C10H7FN2O/c11-9-1-3-10(4-2-9)13-6-8(7-14)5-12-13/h1-7H

InChIKey

OTZFOHVFXOKYGB-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)pyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 190.05424 Da
Monoisotopic Mass: 1.5
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]+	191.061516	136.0
[M+Na]+	213.043458	146.5
[M-H]-	189.046964	139.5
[M+NH4]+	208.088063	154.8
[M+K]+	229.017398	143.0
[M+H-H2O]+	173.051500	127.3
[M+HCOO]-	235.052441	159.3
[M+CH3COO]-	249.068091	181.4
[M+Na-2H]-	211.028906	141.6
[M]+	190.05369142	135.9
[M]-	190.05478858	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe