CID 6449989

Anhydrothreonine

Structural Information

Molecular Formula
C4H7NO2
SMILES
C/C=C(/C(=O)O)\N
InChI
InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-
InChIKey
PAWSVPVNIXFKOS-IHWYPQMZSA-N
Compound name
(Z)-2-aminobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

2066
Patents

101.047676 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 102.054952 119.2
[M+Na]+ 124.036894 126.1
[M-H]- 100.040400 118.0
[M+NH4]+ 119.081499 141.0
[M+K]+ 140.010834 125.7
[M+H-H2O]+ 84.044936 115.0
[M+HCOO]- 146.045877 141.4
[M+CH3COO]- 160.061527 165.7
[M+Na-2H]- 122.022342 123.3
[M]+ 101.04712742 116.0
[M]- 101.04822458 116.0
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