CID 198834

3-pyridinepropanol, 3,4,5-trimethoxybenzoate (ester), hydrochloride

Structural Information

Molecular Formula
C18H21NO5
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OCCCC2=CN=CC=C2
InChI
InChI=1S/C18H21NO5/c1-21-15-10-14(11-16(22-2)17(15)23-3)18(20)24-9-5-7-13-6-4-8-19-12-13/h4,6,8,10-12H,5,7,9H2,1-3H3
InChIKey
LIMVJMXLSGXXID-UHFFFAOYSA-N
Compound name
3-pyridin-3-ylpropyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.14197 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14925 176.8
[M+Na]+ 354.13119 183.9
[M-H]- 330.13469 182.2
[M+NH4]+ 349.17579 189.3
[M+K]+ 370.10513 182.0
[M+H-H2O]+ 314.13923 167.3
[M+HCOO]- 376.14017 198.7
[M+CH3COO]- 390.15582 209.7
[M+Na-2H]- 352.11664 179.6
[M]+ 331.14142 184.6
[M]- 331.14252 184.6
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.