CID 849606

2,5-dimethylphenyl 3,4,5-trimethoxybenzoate

Structural Information

Molecular Formula
C18H20O5
SMILES
CC1=CC(=C(C=C1)C)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C18H20O5/c1-11-6-7-12(2)14(8-11)23-18(19)13-9-15(20-3)17(22-5)16(10-13)21-4/h6-10H,1-5H3
InChIKey
YUCCQUYWKFGSLO-UHFFFAOYSA-N
Compound name
(2,5-dimethylphenyl) 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.13107 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13835 171.0
[M+Na]+ 339.12029 180.0
[M-H]- 315.12379 178.7
[M+NH4]+ 334.16489 186.2
[M+K]+ 355.09423 178.6
[M+H-H2O]+ 299.12833 163.1
[M+HCOO]- 361.12927 194.2
[M+CH3COO]- 375.14492 209.7
[M+Na-2H]- 337.10574 172.4
[M]+ 316.13052 179.3
[M]- 316.13162 179.3
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

No patent data available for this compound.