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

4
Patents

308.12598 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.133256 169.2
[M+Na]+ 331.115198 175.3
[M-H]- 307.118704 172.6
[M+NH4]+ 326.159803 184.1
[M+K]+ 347.089138 175.0
[M+H-H2O]+ 291.123240 162.2
[M+HCOO]- 353.124181 190.4
[M+CH3COO]- 367.139831 205.0
[M+Na-2H]- 329.100646 169.0
[M]+ 308.12543142 177.0
[M]- 308.12652858 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