CID 3047426

Diethyl 2,2'-(thiobis(4,1-phenyleneoxy))bisoctanoate

Structural Information

Molecular Formula
C32H46O6S
SMILES
CCCCCCC(C(=O)OCC)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OC(CCCCCC)C(=O)OCC
InChI
InChI=1S/C32H46O6S/c1-5-9-11-13-15-29(31(33)35-7-3)37-25-17-21-27(22-18-25)39-28-23-19-26(20-24-28)38-30(32(34)36-8-4)16-14-12-10-6-2/h17-24,29-30H,5-16H2,1-4H3
InChIKey
IKCCSLPIKIXUKF-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfanylphenoxy]octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.3015 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.30878 238.9
[M+Na]+ 581.29072 246.8
[M+NH4]+ 576.33532 242.1
[M+K]+ 597.26466 237.9
[M-H]- 557.29422 240.0
[M+Na-2H]- 579.27617 241.2
[M]+ 558.30095 240.6
[M]- 558.30205 240.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.