CID 53404564

Ethyl 2-cyano-4,4-dimethoxybutanoate

Structural Information

Molecular Formula
C9H15NO4
SMILES
CCOC(=O)C(CC(OC)OC)C#N
InChI
InChI=1S/C9H15NO4/c1-4-14-9(11)7(6-10)5-8(12-2)13-3/h7-8H,4-5H2,1-3H3
InChIKey
QFVOXVBEBBZZLJ-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-4,4-dimethoxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

201.10011 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.107386 141.3
[M+Na]+ 224.089328 148.8
[M-H]- 200.092834 141.9
[M+NH4]+ 219.133933 158.5
[M+K]+ 240.063268 150.1
[M+H-H2O]+ 184.097370 129.5
[M+HCOO]- 246.098311 159.3
[M+CH3COO]- 260.113961 198.1
[M+Na-2H]- 222.074776 143.6
[M]+ 201.09956142 141.4
[M]- 201.10065858 141.4
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