CID 3861108

2-(pyrimidin-4-yl)malonaldehyde

Structural Information

Molecular Formula

C₇H₆N₂O₂

SMILES

C1=CN=CN=C1C(C=O)C=O

InChI

InChI=1S/C7H6N2O2/c10-3-6(4-11)7-1-2-8-5-9-7/h1-6H

InChIKey

BQJUGEYYDDLNKB-UHFFFAOYSA-N

Compound name

2-pyrimidin-4-ylpropanedial

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 102
Patents: 150.04292 Da
Monoisotopic Mass: -0.6
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]+	151.050196	127.5
[M+Na]+	173.032138	136.1
[M-H]-	149.035644	128.5
[M+NH4]+	168.076743	145.8
[M+K]+	189.006078	134.8
[M+H-H2O]+	133.040180	120.3
[M+HCOO]-	195.041121	150.0
[M+CH3COO]-	209.056771	173.8
[M+Na-2H]-	171.017586	135.8
[M]+	150.04237142	128.6
[M]-	150.04346858	128.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe