CID 14041

Diethyl acetamidomalonate

Structural Information

Molecular Formula
C9H15NO5
SMILES
CCOC(=O)C(C(=O)OCC)NC(=O)C
InChI
InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)
InChIKey
ISOLMABRZPQKOV-UHFFFAOYSA-N
Compound name
diethyl 2-acetamidopropanedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

17
References

3560
Patents

217.09502 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.10230 147.7
[M+Na]+ 240.08424 152.9
[M-H]- 216.08774 147.8
[M+NH4]+ 235.12884 165.7
[M+K]+ 256.05818 154.4
[M+H-H2O]+ 200.09228 142.0
[M+HCOO]- 262.09322 169.5
[M+CH3COO]- 276.10887 190.0
[M+Na-2H]- 238.06969 148.6
[M]+ 217.09447 151.7
[M]- 217.09557 151.7
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