CID 6484627

463929-54-6

Structural Information

Molecular Formula
C9H12N2O3
SMILES
CC1=CC(=NC(=O)N1CCC(=O)O)C
InChI
InChI=1S/C9H12N2O3/c1-6-5-7(2)11(9(14)10-6)4-3-8(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKey
YABWUHTZYHYWMR-UHFFFAOYSA-N
Compound name
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

196.0848 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.092076 139.6
[M+Na]+ 219.074018 149.7
[M-H]- 195.077524 140.1
[M+NH4]+ 214.118623 156.3
[M+K]+ 235.047958 147.4
[M+H-H2O]+ 179.082060 132.9
[M+HCOO]- 241.083001 160.1
[M+CH3COO]- 255.098651 183.0
[M+Na-2H]- 217.059466 144.1
[M]+ 196.08425142 142.2
[M]- 196.08534858 142.2
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

No patent data available for this compound.