CID 4080798

4-{[4-(octanoyloxy)phenyl]thio}phenyl octanoate

Structural Information

Molecular Formula
C28H38O4S
SMILES
CCCCCCCC(=O)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OC(=O)CCCCCCC
InChI
InChI=1S/C28H38O4S/c1-3-5-7-9-11-13-27(29)31-23-15-19-25(20-16-23)33-26-21-17-24(18-22-26)32-28(30)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3
InChIKey
YZHWXVWNIXXTTO-UHFFFAOYSA-N
Compound name
[4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.24908 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.25636 220.5
[M+Na]+ 493.23830 222.3
[M-H]- 469.24180 224.8
[M+NH4]+ 488.28290 228.7
[M+K]+ 509.21224 216.5
[M+H-H2O]+ 453.24634 210.3
[M+HCOO]- 515.24728 234.1
[M+CH3COO]- 529.26293 235.8
[M+Na-2H]- 491.22375 215.1
[M]+ 470.24853 230.1
[M]- 470.24963 230.1
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.