CID 10176320

3-(5-oxoisoxazolin-4-yl)-l-alanine

Structural Information

Molecular Formula
C6H8N2O4
SMILES
C1=C(C(=O)ON1)C[C@@H](C(=O)O)N
InChI
InChI=1S/C6H8N2O4/c7-4(5(9)10)1-3-2-8-12-6(3)11/h2,4,8H,1,7H2,(H,9,10)/t4-/m0/s1
InChIKey
LVNJBTYSYFSYFG-BYPYZUCNSA-N
Compound name
(2S)-2-amino-3-(5-oxo-2H-1,2-oxazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

18
Patents

172.0484 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.05568 133.2
[M+Na]+ 195.03762 140.6
[M-H]- 171.04112 133.4
[M+NH4]+ 190.08222 150.4
[M+K]+ 211.01156 140.0
[M+H-H2O]+ 155.04566 127.1
[M+HCOO]- 217.04660 153.7
[M+CH3COO]- 231.06225 173.9
[M+Na-2H]- 193.02307 136.6
[M]+ 172.04785 131.6
[M]- 172.04895 131.6
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