CID 4151505

Ethyl 2-cyano-4,4-diethoxybutyrate

Structural Information

Molecular Formula
C11H19NO4
SMILES
CCOC(CC(C#N)C(=O)OCC)OCC
InChI
InChI=1S/C11H19NO4/c1-4-14-10(15-5-2)7-9(8-12)11(13)16-6-3/h9-10H,4-7H2,1-3H3
InChIKey
AHKACZDKUNMFBD-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-4,4-diethoxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

406
Patents

229.13141 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.13869 149.4
[M+Na]+ 252.12063 156.1
[M-H]- 228.12413 149.6
[M+NH4]+ 247.16523 165.6
[M+K]+ 268.09457 157.0
[M+H-H2O]+ 212.12867 137.3
[M+HCOO]- 274.12961 166.8
[M+CH3COO]- 288.14526 203.4
[M+Na-2H]- 250.10608 150.8
[M]+ 229.13086 150.1
[M]- 229.13196 150.1
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