CID 447569

3-oxiran-2ylalanine

Structural Information

Molecular Formula
C5H9NO3
SMILES
C1[C@@H](O1)C[C@@H](C(=O)O)N
InChI
InChI=1S/C5H9NO3/c6-4(5(7)8)1-3-2-9-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1
InChIKey
HKPCHCJYQVJLIZ-IMJSIDKUSA-N
Compound name
(2S)-2-amino-3-[(2S)-oxiran-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

41
Patents

131.05824 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.065516 124.3
[M+Na]+ 154.047458 132.6
[M-H]- 130.050964 128.2
[M+NH4]+ 149.092063 138.9
[M+K]+ 170.021398 132.1
[M+H-H2O]+ 114.055500 118.6
[M+HCOO]- 176.056441 145.7
[M+CH3COO]- 190.072091 174.7
[M+Na-2H]- 152.032906 129.9
[M]+ 131.05769142 126.0
[M]- 131.05878858 126.0
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