CID 3861212

5-(4-formylphenyl)pyrimidine

Structural Information

Molecular Formula

C₁₁H₈N₂O

SMILES

C1=CC(=CC=C1C=O)C2=CN=CN=C2

InChI

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

InChIKey

BXNXTOLXLPQMHS-UHFFFAOYSA-N

Compound name

4-pyrimidin-5-ylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 288
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]+	185.070936	137.2
[M+Na]+	207.052878	146.5
[M-H]-	183.056384	141.5
[M+NH4]+	202.097483	154.1
[M+K]+	223.026818	142.7
[M+H-H2O]+	167.060920	128.7
[M+HCOO]-	229.061861	160.4
[M+CH3COO]-	243.077511	150.7
[M+Na-2H]-	205.038326	146.4
[M]+	184.06311142	137.3
[M]-	184.06420858	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe