CID 131701082

Isooctyl tallate

Structural Information

Molecular Formula

C₂₄H₅₁O₃Tl

SMILES

CC(C)CCCCCO[Tl](OCCCCCC(C)C)OCCCCCC(C)C

InChI

InChI=1S/3C8H17O.Tl/c3*1-8(2)6-4-3-5-7-9;/h3*8H,3-7H2,1-2H3;/q3*-1;+3

InChIKey

BWRTUFTXSMWLSX-UHFFFAOYSA-N

Compound name

tris(6-methylheptoxy)thallane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 356
Patents: 592.3583 Da
Monoisotopic Mass: None
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]+	593.36558	255.0
[M+Na]+	615.34752	251.9
[M-H]-	591.35102	248.3
[M+NH4]+	610.39212	264.2
[M+K]+	631.32146	248.9
[M+H-H2O]+	575.35556	245.1
[M+HCOO]-	637.35650	262.2
[M+CH3COO]-	651.37215	240.0
[M+Na-2H]-	613.33297	242.9
[M]+	592.35775	256.5
[M]-	592.35885	256.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe