CID 533946

Ethyl 3-(ethoxycarbonylmethylamino)-3-oxopropionate

Structural Information

Molecular Formula
C9H15NO5
SMILES
CCOC(=O)CC(=O)NCC(=O)OCC
InChI
InChI=1S/C9H15NO5/c1-3-14-8(12)5-7(11)10-6-9(13)15-4-2/h3-6H2,1-2H3,(H,10,11)
InChIKey
DFQQYYNSQWWZNH-UHFFFAOYSA-N
Compound name
ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

217.09502 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.102296 147.6
[M+Na]+ 240.084238 152.9
[M-H]- 216.087744 147.6
[M+NH4]+ 235.128843 165.7
[M+K]+ 256.058178 154.0
[M+H-H2O]+ 200.092280 141.8
[M+HCOO]- 262.093221 170.3
[M+CH3COO]- 276.108871 189.0
[M+Na-2H]- 238.069686 149.8
[M]+ 217.09447142 152.2
[M]- 217.09556858 152.2
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