CID 81586

Ethyl 5-allyl-3-methoxysalicylate

Structural Information

Molecular Formula

C₁₃H₁₆O₄

SMILES

CCOC(=O)C1=C(C(=CC(=C1)CC=C)OC)O

InChI

InChI=1S/C13H16O4/c1-4-6-9-7-10(13(15)17-5-2)12(14)11(8-9)16-3/h4,7-8,14H,1,5-6H2,2-3H3

InChIKey

CXFVGZDWOVGSLW-UHFFFAOYSA-N

Compound name

ethyl 2-hydroxy-3-methoxy-5-prop-2-enylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 236.10486 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]+	237.112136	151.0
[M+Na]+	259.094078	159.3
[M-H]-	235.097584	153.7
[M+NH4]+	254.138683	168.7
[M+K]+	275.068018	157.1
[M+H-H2O]+	219.102120	145.2
[M+HCOO]-	281.103061	173.0
[M+CH3COO]-	295.118711	190.9
[M+Na-2H]-	257.079526	153.4
[M]+	236.10431142	155.4
[M]-	236.10540858	155.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.