CID 2763877

51145-57-4

Structural Information

Molecular Formula
C9H15NO3
SMILES
CCOC(=O)/C(=C/N(C)C)/C(=O)C
InChI
InChI=1S/C9H15NO3/c1-5-13-9(12)8(7(2)11)6-10(3)4/h6H,5H2,1-4H3/b8-6+
InChIKey
LQSOVGAUOHMPLK-SOFGYWHQSA-N
Compound name
ethyl (2E)-2-(dimethylaminomethylidene)-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

245
Patents

185.1052 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.112476 141.6
[M+Na]+ 208.094418 147.3
[M-H]- 184.097924 143.2
[M+NH4]+ 203.139023 161.7
[M+K]+ 224.068358 148.7
[M+H-H2O]+ 168.102460 136.2
[M+HCOO]- 230.103401 164.4
[M+CH3COO]- 244.119051 189.1
[M+Na-2H]- 206.079866 143.0
[M]+ 185.10465142 144.7
[M]- 185.10574858 144.7
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