CID 291816

3-phenyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula

C₁₀H₈N₂O

SMILES

C1=CC=C(C=C1)C2=C(C=NN2)C=O

InChI

InChI=1S/C10H8N2O/c13-7-9-6-11-12-10(9)8-4-2-1-3-5-8/h1-7H,(H,11,12)

InChIKey

OCCFXKQCKSLEII-UHFFFAOYSA-N

Compound name

5-phenyl-1H-pyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 220
Patents: 172.06366 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]+	173.07094	136.0
[M+Na]+	195.05288	149.7
[M+NH4]+	190.09748	144.2
[M+K]+	211.02682	144.7
[M-H]-	171.05638	138.4
[M+Na-2H]-	193.03833	144.6
[M]+	172.06311	138.5
[M]-	172.06421	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe