CID 135677464

802589-80-6

Structural Information

Molecular Formula
C9H12N2O3
SMILES
CC1=C(C(=O)NC(=N1)C)CCC(=O)O
InChI
InChI=1S/C9H12N2O3/c1-5-7(3-4-8(12)13)9(14)11-6(2)10-5/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKey
LEQWIISCIONADN-UHFFFAOYSA-N
Compound name
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

196.0848 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.092076 140.7
[M+Na]+ 219.074018 150.3
[M-H]- 195.077524 139.8
[M+NH4]+ 214.118623 156.6
[M+K]+ 235.047958 147.2
[M+H-H2O]+ 179.082060 134.2
[M+HCOO]- 241.083001 159.7
[M+CH3COO]- 255.098651 180.5
[M+Na-2H]- 217.059466 144.6
[M]+ 196.08425142 141.4
[M]- 196.08534858 141.4
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