CID 528

4-acetyloxy-2-aminobutanoic acid

Structural Information

Molecular Formula
C6H11NO4
SMILES
CC(=O)OCCC(C(=O)O)N
InChI
InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)
InChIKey
FCXZBWSIAGGPCB-UHFFFAOYSA-N
Compound name
4-acetyloxy-2-aminobutanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

57
References

1568
Patents

161.0688 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.076076 133.8
[M+Na]+ 184.058018 139.6
[M-H]- 160.061524 132.3
[M+NH4]+ 179.102623 153.0
[M+K]+ 200.031958 140.2
[M+H-H2O]+ 144.066060 128.7
[M+HCOO]- 206.067001 154.9
[M+CH3COO]- 220.082651 177.0
[M+Na-2H]- 182.043466 135.7
[M]+ 161.06825142 133.6
[M]- 161.06934858 133.6
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