CID 3017946

Diethyl 2,6-dimethyleneheptanedioate

Structural Information

Molecular Formula
C13H20O4
SMILES
CCOC(=O)C(=C)CCCC(=C)C(=O)OCC
InChI
InChI=1S/C13H20O4/c1-5-16-12(14)10(3)8-7-9-11(4)13(15)17-6-2/h3-9H2,1-2H3
InChIKey
YBLZFSKXSXBQKF-UHFFFAOYSA-N
Compound name
diethyl 2,6-dimethylideneheptanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

240.13615 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.143426 157.1
[M+Na]+ 263.125368 161.9
[M-H]- 239.128874 156.6
[M+NH4]+ 258.169973 174.5
[M+K]+ 279.099308 161.2
[M+H-H2O]+ 223.133410 151.6
[M+HCOO]- 285.134351 176.5
[M+CH3COO]- 299.150001 194.7
[M+Na-2H]- 261.110816 155.8
[M]+ 240.13560142 161.4
[M]- 240.13669858 161.4
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