CID 780699

4-formylphenyl 3,4,5-trimethoxybenzoate

Structural Information

Molecular Formula
C17H16O6
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OC2=CC=C(C=C2)C=O
InChI
InChI=1S/C17H16O6/c1-20-14-8-12(9-15(21-2)16(14)22-3)17(19)23-13-6-4-11(10-18)5-7-13/h4-10H,1-3H3
InChIKey
GYFRVOXKAMQGEA-UHFFFAOYSA-N
Compound name
(4-formylphenyl) 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

316.0947 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.101976 168.4
[M+Na]+ 339.083918 177.1
[M-H]- 315.087424 175.9
[M+NH4]+ 334.128523 183.0
[M+K]+ 355.057858 175.8
[M+H-H2O]+ 299.091960 160.2
[M+HCOO]- 361.092901 192.4
[M+CH3COO]- 375.108551 206.8
[M+Na-2H]- 337.069366 171.2
[M]+ 316.09415142 176.7
[M]- 316.09524858 176.7
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