CID 442711

3'-o-methylbatatasin iii

Structural Information

Molecular Formula

C₁₆H₁₈O₃

SMILES

COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)O

InChI

InChI=1S/C16H18O3/c1-18-15-5-3-4-12(9-15)6-7-13-8-14(17)11-16(10-13)19-2/h3-5,8-11,17H,6-7H2,1-2H3

InChIKey

FDJURJXPMJANDW-UHFFFAOYSA-N

Compound name

3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 7
Patents: 258.12558 Da
Monoisotopic Mass: 3.7
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]+	259.132856	158.5
[M+Na]+	281.114798	166.5
[M-H]-	257.118304	164.3
[M+NH4]+	276.159403	175.1
[M+K]+	297.088738	163.1
[M+H-H2O]+	241.122840	151.1
[M+HCOO]-	303.123781	181.4
[M+CH3COO]-	317.139431	195.0
[M+Na-2H]-	279.100246	163.0
[M]+	258.12503142	162.0
[M]-	258.12612858	162.0

Literature stripe

literature stripe

Patent stripe

patents stripe