CID 97354

54914-85-1

Structural Information

Molecular Formula

C₁₆H₁₈O₂

SMILES

CC1=CC(=CC=C1)OCCOC2=CC=CC(=C2)C

InChI

InChI=1S/C16H18O2/c1-13-5-3-7-15(11-13)17-9-10-18-16-8-4-6-14(2)12-16/h3-8,11-12H,9-10H2,1-2H3

InChIKey

OAGNKYSIOSDNIG-UHFFFAOYSA-N

Compound name

1-methyl-3-[2-(3-methylphenoxy)ethoxy]benzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 4217
Patents: 242.13068 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]+	243.137956	155.2
[M+Na]+	265.119898	162.8
[M-H]-	241.123404	162.0
[M+NH4]+	260.164503	172.9
[M+K]+	281.093838	159.6
[M+H-H2O]+	225.127940	147.6
[M+HCOO]-	287.128881	179.4
[M+CH3COO]-	301.144531	194.4
[M+Na-2H]-	263.105346	160.8
[M]+	242.13013142	158.6
[M]-	242.13122858	158.6

Literature stripe

literature stripe

Patent stripe

patents stripe