CID 965866

2-(1h-pyrazol-1-yl)benzaldehyde

Structural Information

Molecular Formula

C₁₀H₈N₂O

SMILES

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

InChI

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

InChIKey

KIGZYDJKBTYFBZ-UHFFFAOYSA-N

Compound name

2-pyrazol-1-ylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 117
Patents: 172.06366 Da
Monoisotopic Mass: 1.4
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	133.7
[M+Na]+	195.05288	143.2
[M-H]-	171.05638	138.2
[M+NH4]+	190.09748	153.0
[M+K]+	211.02682	140.2
[M+H-H2O]+	155.06092	125.7
[M+HCOO]-	217.06186	158.0
[M+CH3COO]-	231.07751	147.8
[M+Na-2H]-	193.03833	140.6
[M]+	172.06311	134.3
[M]-	172.06421	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe