CID 112422

1,4-bis(1,1-dimethylpropyl)-2,5-bis(octyloxy)benzene

Structural Information

Molecular Formula

C₃₂H₅₈O₂

SMILES

CCCCCCCCOC1=CC(=C(C=C1C(C)(C)CC)OCCCCCCCC)C(C)(C)CC

InChI

InChI=1S/C32H58O2/c1-9-13-15-17-19-21-23-33-29-25-28(32(7,8)12-4)30(26-27(29)31(5,6)11-3)34-24-22-20-18-16-14-10-2/h25-26H,9-24H2,1-8H3

InChIKey

KXSIYNASVRUUQO-UHFFFAOYSA-N

Compound name

1,4-bis(2-methylbutan-2-yl)-2,5-dioctoxybenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 171
Patents: 474.4437 Da
Monoisotopic Mass: 13.1
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]+	475.450976	232.8
[M+Na]+	497.432918	233.9
[M-H]-	473.436424	233.6
[M+NH4]+	492.477523	241.9
[M+K]+	513.406858	228.7
[M+H-H2O]+	457.440960	224.4
[M+HCOO]-	519.441901	246.8
[M+CH3COO]-	533.457551	248.1
[M+Na-2H]-	495.418366	228.6
[M]+	474.44315142	244.2
[M]-	474.44424858	244.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe