CID 107519

4194-00-7

Structural Information

Molecular Formula

C₁₇H₁₆O₃

SMILES

CC=CC1=CC(=C(C=C1)OC(=O)C2=CC=CC=C2)OC

InChI

InChI=1S/C17H16O3/c1-3-7-13-10-11-15(16(12-13)19-2)20-17(18)14-8-5-4-6-9-14/h3-12H,1-2H3

InChIKey

UREJOPRZQKQYLG-UHFFFAOYSA-N

Compound name

(2-methoxy-4-prop-1-enylphenyl) benzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 30
Patents: 268.10995 Da
Monoisotopic Mass: 4.3
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]+	269.11723	161.2
[M+Na]+	291.09917	168.6
[M-H]-	267.10267	168.0
[M+NH4]+	286.14377	177.6
[M+K]+	307.07311	165.1
[M+H-H2O]+	251.10721	153.4
[M+HCOO]-	313.10815	184.6
[M+CH3COO]-	327.12380	197.3
[M+Na-2H]-	289.08462	165.0
[M]+	268.10940	164.2
[M]-	268.11050	164.2

Literature stripe

literature stripe

Patent stripe

patents stripe