CID 109464

68555-28-2

Structural Information

Molecular Formula

C₁₈H₃₀O₂

SMILES

CC(C)CCOC(CC1=CC=CC=C1)OCCC(C)C

InChI

InChI=1S/C18H30O2/c1-15(2)10-12-19-18(20-13-11-16(3)4)14-17-8-6-5-7-9-17/h5-9,15-16,18H,10-14H2,1-4H3

InChIKey

SVLVFYGIGOCFCD-UHFFFAOYSA-N

Compound name

2,2-bis(3-methylbutoxy)ethylbenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3
Patents: 278.22458 Da
Monoisotopic Mass: 5.4
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]+	279.23186	173.5
[M+Na]+	301.21380	176.3
[M-H]-	277.21730	175.6
[M+NH4]+	296.25840	189.3
[M+K]+	317.18774	174.6
[M+H-H2O]+	261.22184	166.1
[M+HCOO]-	323.22278	192.5
[M+CH3COO]-	337.23843	204.9
[M+Na-2H]-	299.19925	173.0
[M]+	278.22403	177.7
[M]-	278.22513	177.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe