CID 453092

1,3-dimethyluracil-5-carboxaldehyde

Structural Information

Molecular Formula

C₇H₈N₂O₃

SMILES

CN1C=C(C(=O)N(C1=O)C)C=O

InChI

InChI=1S/C7H8N2O3/c1-8-3-5(4-10)6(11)9(2)7(8)12/h3-4H,1-2H3

InChIKey

KGJFRZOATIXYPW-UHFFFAOYSA-N

Compound name

1,3-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 82
Patents: 168.0535 Da
Monoisotopic Mass: -0.9
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]+	169.06078	131.6
[M+Na]+	191.04272	145.7
[M+NH4]+	186.08732	137.9
[M+K]+	207.01666	140.7
[M-H]-	167.04622	131.3
[M+Na-2H]-	189.02817	137.2
[M]+	168.05295	133.3
[M]-	168.05405	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe