CID 3047432

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

Structural Information

Molecular Formula
C32H46O7S
SMILES
CCCCCCC(C(=O)OCC)OC1=CC=C(C=C1)S(=O)C2=CC=C(C=C2)OC(CCCCCC)C(=O)OCC
InChI
InChI=1S/C32H46O7S/c1-5-9-11-13-15-29(31(33)36-7-3)38-25-17-21-27(22-18-25)40(35)28-23-19-26(20-24-28)39-30(32(34)37-8-4)16-14-12-10-6-2/h17-24,29-30H,5-16H2,1-4H3
InChIKey
WNTWFBBYTRXUAR-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfinylphenoxy]octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.29645 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.30373 245.0
[M+Na]+ 597.28567 243.3
[M-H]- 573.28917 248.4
[M+NH4]+ 592.33027 248.0
[M+K]+ 613.25961 240.3
[M+H-H2O]+ 557.29371 234.0
[M+HCOO]- 619.29465 254.8
[M+CH3COO]- 633.31030 254.7
[M+Na-2H]- 595.27112 235.7
[M]+ 574.29590 257.6
[M]- 574.29700 257.6
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.