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]+ 197.09208 139.6
[M+Na]+ 219.07402 149.7
[M-H]- 195.07752 140.1
[M+NH4]+ 214.11862 156.3
[M+K]+ 235.04796 147.4
[M+H-H2O]+ 179.08206 132.9
[M+HCOO]- 241.08300 160.1
[M+CH3COO]- 255.09865 183.0
[M+Na-2H]- 217.05947 144.1
[M]+ 196.08425 142.2
[M]- 196.08535 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.