CID 121931

Xymedon

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CC1=CC(=NC(=O)N1CCO)C
InChI
InChI=1S/C8H12N2O2/c1-6-5-7(2)10(3-4-11)8(12)9-6/h5,11H,3-4H2,1-2H3
InChIKey
JLKVZOMORMUTDG-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethyl)-4,6-dimethylpyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

49
References

27
Patents

168.08987 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.09715 133.7
[M+Na]+ 191.07909 144.3
[M-H]- 167.08259 134.2
[M+NH4]+ 186.12369 151.7
[M+K]+ 207.05303 141.8
[M+H-H2O]+ 151.08713 127.2
[M+HCOO]- 213.08807 155.1
[M+CH3COO]- 227.10372 177.8
[M+Na-2H]- 189.06454 139.9
[M]+ 168.08932 135.8
[M]- 168.09042 135.8
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