CID 224840

Ethyl 2-acetamido-3-oxobutanoate

Structural Information

Molecular Formula
C8H13NO4
SMILES
CCOC(=O)C(C(=O)C)NC(=O)C
InChI
InChI=1S/C8H13NO4/c1-4-13-8(12)7(5(2)10)9-6(3)11/h7H,4H2,1-3H3,(H,9,11)
InChIKey
YUXXFBQECDBUIB-UHFFFAOYSA-N
Compound name
ethyl 2-acetamido-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

187.08446 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.09174 140.4
[M+Na]+ 210.07368 146.0
[M-H]- 186.07718 140.7
[M+NH4]+ 205.11828 159.6
[M+K]+ 226.04762 147.2
[M+H-H2O]+ 170.08172 135.1
[M+HCOO]- 232.08266 162.3
[M+CH3COO]- 246.09831 185.5
[M+Na-2H]- 208.05913 141.8
[M]+ 187.08391 142.6
[M]- 187.08501 142.6
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