CID 108695

Einecs 259-596-8

Structural Information

Molecular Formula
C18H16O6
SMILES
COC(=O)C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C18H16O6/c1-22-16(19)13-5-3-12(4-6-13)11-24-18(21)15-9-7-14(8-10-15)17(20)23-2/h3-10H,11H2,1-2H3
InChIKey
ITTJRGPCQAAFGL-UHFFFAOYSA-N
Compound name
4-O-[(4-methoxycarbonylphenyl)methyl] 1-O-methyl benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0947 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10198 173.0
[M+Na]+ 351.08392 179.3
[M-H]- 327.08742 179.8
[M+NH4]+ 346.12852 186.4
[M+K]+ 367.05786 178.1
[M+H-H2O]+ 311.09196 164.6
[M+HCOO]- 373.09290 194.9
[M+CH3COO]- 387.10855 207.0
[M+Na-2H]- 349.06937 174.2
[M]+ 328.09415 178.7
[M]- 328.09525 178.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.