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 243.5
[M+Na]+ 581.29072 242.1
[M-H]- 557.29422 246.8
[M+NH4]+ 576.33532 247.4
[M+K]+ 597.26466 238.3
[M+H-H2O]+ 541.29876 232.4
[M+HCOO]- 603.29970 253.9
[M+CH3COO]- 617.31535 252.5
[M+Na-2H]- 579.27617 234.7
[M]+ 558.30095 256.0
[M]- 558.30205 256.0
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.