CID 1221

Alpha-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid

Structural Information

Molecular Formula
C7H10N2O4
SMILES
CC1=C(C(=O)NO1)CC(C(=O)O)N
InChI
InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)
InChIKey
UUDAMDVQRQNNHZ-UHFFFAOYSA-N
Compound name
2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

4055
References

10349
Patents

186.06406 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.07134 137.6
[M+Na]+ 209.05328 145.6
[M-H]- 185.05678 138.1
[M+NH4]+ 204.09788 154.6
[M+K]+ 225.02722 144.7
[M+H-H2O]+ 169.06132 131.7
[M+HCOO]- 231.06226 157.9
[M+CH3COO]- 245.07791 178.2
[M+Na-2H]- 207.03873 139.8
[M]+ 186.06351 136.8
[M]- 186.06461 136.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.