CID 7172309

3-(1h-pyrazol-1-yl)benzaldehyde

Structural Information

Molecular Formula

C₁₀H₈N₂O

SMILES

C1=CC(=CC(=C1)N2C=CC=N2)C=O

InChI

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

InChIKey

NKFXXJOWQSOGOF-UHFFFAOYSA-N

Compound name

3-pyrazol-1-ylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 172.06366 Da
Monoisotopic Mass: 1.7
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	135.5
[M+Na]+	195.05288	149.7
[M+NH4]+	190.09748	144.0
[M+K]+	211.02682	144.4
[M-H]-	171.05638	138.4
[M+Na-2H]-	193.03833	144.7
[M]+	172.06311	138.3
[M]-	172.06421	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe