CID 198362

1,3-bis(4-methylphenoxy)-2-propanone

Structural Information

Molecular Formula

C₁₇H₁₈O₃

SMILES

CC1=CC=C(C=C1)OCC(=O)COC2=CC=C(C=C2)C

InChI

InChI=1S/C17H18O3/c1-13-3-7-16(8-4-13)19-11-15(18)12-20-17-9-5-14(2)6-10-17/h3-10H,11-12H2,1-2H3

InChIKey

KCGMANGQBSTINW-UHFFFAOYSA-N

Compound name

1,3-bis(4-methylphenoxy)propan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 270.12558 Da
Monoisotopic Mass: 4.1
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]+	271.13286	162.6
[M+Na]+	293.11480	177.0
[M+NH4]+	288.15940	170.7
[M+K]+	309.08874	169.2
[M-H]-	269.11830	166.8
[M+Na-2H]-	291.10025	171.3
[M]+	270.12503	165.9
[M]-	270.12613	165.9

Literature stripe

literature stripe

Patent stripe

patents stripe