CID 80315

Propyl 3,4,5-trimethoxybenzoate

Structural Information

Molecular Formula
C13H18O5
SMILES
CCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C13H18O5/c1-5-6-18-13(14)9-7-10(15-2)12(17-4)11(8-9)16-3/h7-8H,5-6H2,1-4H3
InChIKey
FZUOVWLTJMRMHO-UHFFFAOYSA-N
Compound name
propyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

254.11542 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.122696 154.6
[M+Na]+ 277.104638 162.8
[M-H]- 253.108144 158.6
[M+NH4]+ 272.149243 172.3
[M+K]+ 293.078578 162.8
[M+H-H2O]+ 237.112680 148.1
[M+HCOO]- 299.113621 178.2
[M+CH3COO]- 313.129271 196.4
[M+Na-2H]- 275.090086 157.6
[M]+ 254.11487142 163.0
[M]- 254.11596858 163.0
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