CID 86574876

P-hydroxyphenethyl vanillate

Structural Information

Molecular Formula

C₁₆H₁₆O₅

SMILES

COC1=C(C=CC(=C1)C(=O)OCCC2=CC=C(C=C2)O)O

InChI

InChI=1S/C16H16O5/c1-20-15-10-12(4-7-14(15)18)16(19)21-9-8-11-2-5-13(17)6-3-11/h2-7,10,17-18H,8-9H2,1H3

InChIKey

OFWLQIYIQOGIJW-UHFFFAOYSA-N

Compound name

2-(4-hydroxyphenyl)ethyl 4-hydroxy-3-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 288.09976 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	289.10704	164.0
[M+Na]+	311.08898	171.2
[M-H]-	287.09248	168.4
[M+NH4]+	306.13358	178.2
[M+K]+	327.06292	168.2
[M+H-H2O]+	271.09702	156.5
[M+HCOO]-	333.09796	184.9
[M+CH3COO]-	347.11361	196.4
[M+Na-2H]-	309.07443	166.8
[M]+	288.09921	167.0
[M]-	288.10031	167.0

Literature stripe

literature stripe

Patent stripe

patents stripe