CID 81758

Einecs 230-799-3

Structural Information

Molecular Formula
C16H20O6
SMILES
CCOC(=O)C(=CC1=C(C=CC(=C1)OC)OC)C(=O)OCC
InChI
InChI=1S/C16H20O6/c1-5-21-15(17)13(16(18)22-6-2)10-11-9-12(19-3)7-8-14(11)20-4/h7-10H,5-6H2,1-4H3
InChIKey
SDKURJSMAYMSOF-UHFFFAOYSA-N
Compound name
diethyl 2-[(2,5-dimethoxyphenyl)methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

308.12598 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13326 169.2
[M+Na]+ 331.11520 175.3
[M-H]- 307.11870 172.6
[M+NH4]+ 326.15980 184.1
[M+K]+ 347.08914 175.0
[M+H-H2O]+ 291.12324 162.2
[M+HCOO]- 353.12418 190.4
[M+CH3COO]- 367.13983 205.0
[M+Na-2H]- 329.10065 169.0
[M]+ 308.12543 177.0
[M]- 308.12653 177.0
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