CID 193812

Fmc 25213

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

CCC1OCC(CO1)(C)OCC2=CC=CC=C2C

InChI

InChI=1S/C15H22O3/c1-4-14-16-10-15(3,11-17-14)18-9-13-8-6-5-7-12(13)2/h5-8,14H,4,9-11H2,1-3H3

InChIKey

MROZEXUYEGHFEP-UHFFFAOYSA-N

Compound name

2-ethyl-5-methyl-5-[(2-methylphenyl)methoxy]-1,3-dioxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 250.15689 Da
Monoisotopic Mass: 2.7
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]+	251.164166	158.2
[M+Na]+	273.146108	164.3
[M-H]-	249.149614	165.8
[M+NH4]+	268.190713	174.9
[M+K]+	289.120048	164.9
[M+H-H2O]+	233.154150	151.4
[M+HCOO]-	295.155091	176.8
[M+CH3COO]-	309.170741	194.1
[M+Na-2H]-	271.131556	164.3
[M]+	250.15634142	160.1
[M]-	250.15743858	160.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe