CID 87013

Einecs 241-273-8

Structural Information

Molecular Formula

C₁₅H₁₆O₂

SMILES

CC1=CC=C(C=C1)OCOC2=CC=C(C=C2)C

InChI

InChI=1S/C15H16O2/c1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3

InChIKey

XBBWCUBZMGGWFC-UHFFFAOYSA-N

Compound name

1-methyl-4-[(4-methylphenoxy)methoxy]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 83
Patents: 228.11504 Da
Monoisotopic Mass: 4.4
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]+	229.122316	150.5
[M+Na]+	251.104258	158.5
[M-H]-	227.107764	157.5
[M+NH4]+	246.148863	168.7
[M+K]+	267.078198	155.6
[M+H-H2O]+	211.112300	143.1
[M+HCOO]-	273.113241	175.1
[M+CH3COO]-	287.128891	191.4
[M+Na-2H]-	249.089706	156.7
[M]+	228.11449142	153.6
[M]-	228.11558858	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe