CID 87305489

Ethyl 2-[(dimethylamino)methylidene]-4,4-diethoxy-3-oxobutanoate

Structural Information

Molecular Formula
C13H23NO5
SMILES
CCOC(C(=O)/C(=C/N(C)C)/C(=O)OCC)OCC
InChI
InChI=1S/C13H23NO5/c1-6-17-12(16)10(9-14(4)5)11(15)13(18-7-2)19-8-3/h9,13H,6-8H2,1-5H3/b10-9-
InChIKey
SZFFCEBBQIJXEV-KTKRTIGZSA-N
Compound name
ethyl (2Z)-2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

273.15762 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.16490 165.5
[M+Na]+ 296.14684 169.1
[M-H]- 272.15034 166.3
[M+NH4]+ 291.19144 181.8
[M+K]+ 312.12078 171.1
[M+H-H2O]+ 256.15488 159.0
[M+HCOO]- 318.15582 186.4
[M+CH3COO]- 332.17147 206.0
[M+Na-2H]- 294.13229 163.7
[M]+ 273.15707 172.4
[M]- 273.15817 172.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe