CID 3807860

2-(5-pyrimidinyl)benzaldehyde

Structural Information

Molecular Formula

C₁₁H₈N₂O

SMILES

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

InChI

InChI=1S/C11H8N2O/c14-7-9-3-1-2-4-11(9)10-5-12-8-13-6-10/h1-8H

InChIKey

JPSJBEALHNYNBL-UHFFFAOYSA-N

Compound name

2-pyrimidin-5-ylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 78
Patents: 184.06366 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]+	185.07094	137.2
[M+Na]+	207.05288	146.5
[M-H]-	183.05638	141.5
[M+NH4]+	202.09748	154.1
[M+K]+	223.02682	142.7
[M+H-H2O]+	167.06092	128.7
[M+HCOO]-	229.06186	160.4
[M+CH3COO]-	243.07751	150.7
[M+Na-2H]-	205.03833	146.4
[M]+	184.06311	137.3
[M]-	184.06421	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe