CID 104668

1,3-benzenedicarboxylic acid, 5-phenoxy-, 1,3-dimethyl ester

Structural Information

Molecular Formula
C16H14O5
SMILES
COC(=O)C1=CC(=CC(=C1)OC2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C16H14O5/c1-19-15(17)11-8-12(16(18)20-2)10-14(9-11)21-13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKey
LNZWXDYPDSSGMP-UHFFFAOYSA-N
Compound name
dimethyl 5-phenoxybenzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

286.08414 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.091416 162.4
[M+Na]+ 309.073358 169.7
[M-H]- 285.076864 169.4
[M+NH4]+ 304.117963 177.8
[M+K]+ 325.047298 168.3
[M+H-H2O]+ 269.081400 154.4
[M+HCOO]- 331.082341 185.6
[M+CH3COO]- 345.097991 199.4
[M+Na-2H]- 307.058806 165.7
[M]+ 286.08359142 167.3
[M]- 286.08468858 167.3
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