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

10
Patents

201.10011 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.10739 141.3
[M+Na]+ 224.08933 148.8
[M-H]- 200.09283 141.9
[M+NH4]+ 219.13393 158.5
[M+K]+ 240.06327 150.1
[M+H-H2O]+ 184.09737 129.5
[M+HCOO]- 246.09831 159.3
[M+CH3COO]- 260.11396 198.1
[M+Na-2H]- 222.07478 143.6
[M]+ 201.09956 141.4
[M]- 201.10066 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