CID 104028

Refchem:911786

Structural Information

Molecular Formula
C4H4N2O
SMILES
C1C=NC=NC1=O
InChI
InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h2-3H,1H2
InChIKey
TZYQTWHRLVDYPL-UHFFFAOYSA-N
Compound name
5H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

620
Patents

96.032364 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.039640 113.7
[M+Na]+ 119.02158 122.5
[M-H]- 95.025088 114.7
[M+NH4]+ 114.06619 134.2
[M+K]+ 134.99552 121.9
[M+H-H2O]+ 79.029624 107.1
[M+HCOO]- 141.03056 136.3
[M+CH3COO]- 155.04622 163.1
[M+Na-2H]- 117.00703 123.8
[M]+ 96.031815 112.1
[M]- 96.032913 112.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe