CID 14245505

28181-39-7

Structural Information

Molecular Formula
C8H10N2O4
SMILES
CC1=C(C(=O)NC(=O)N1)CCC(=O)O
InChI
InChI=1S/C8H10N2O4/c1-4-5(2-3-6(11)12)7(13)10-8(14)9-4/h2-3H2,1H3,(H,11,12)(H2,9,10,13,14)
InChIKey
MXMIHOZDATZMMH-UHFFFAOYSA-N
Compound name
3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

198.06406 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.071336 139.0
[M+Na]+ 221.053278 148.7
[M-H]- 197.056784 136.8
[M+NH4]+ 216.097883 153.9
[M+K]+ 237.027218 144.8
[M+H-H2O]+ 181.061320 132.7
[M+HCOO]- 243.062261 157.1
[M+CH3COO]- 257.077911 176.6
[M+Na-2H]- 219.038726 142.8
[M]+ 198.06351142 138.1
[M]- 198.06460858 138.1
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

No patent data available for this compound.