CID 88546

Gh4yxu4v9y

Structural Information

Molecular Formula
C16H22O6
SMILES
CCOC(=O)C(CC1=C(C=CC(=C1)OC)OC)C(=O)OCC
InChI
InChI=1S/C16H22O6/c1-5-21-15(17)13(16(18)22-6-2)10-11-9-12(19-3)7-8-14(11)20-4/h7-9,13H,5-6,10H2,1-4H3
InChIKey
HJUFGOPKAMIEDJ-UHFFFAOYSA-N
Compound name
diethyl 2-[(2,5-dimethoxyphenyl)methyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

310.14163 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.14891 170.7
[M+Na]+ 333.13085 176.4
[M-H]- 309.13435 173.9
[M+NH4]+ 328.17545 185.4
[M+K]+ 349.10479 176.7
[M+H-H2O]+ 293.13889 163.5
[M+HCOO]- 355.13983 191.6
[M+CH3COO]- 369.15548 206.5
[M+Na-2H]- 331.11630 170.4
[M]+ 310.14108 179.2
[M]- 310.14218 179.2
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