CID 3052851

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

Structural Information

Molecular Formula
C38H58O6S
SMILES
CCCCCCCCCC(C(=O)OCC)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OC(CCCCCCCCC)C(=O)OCC
InChI
InChI=1S/C38H58O6S/c1-5-9-11-13-15-17-19-21-35(37(39)41-7-3)43-31-23-27-33(28-24-31)45-34-29-25-32(26-30-34)44-36(38(40)42-8-4)22-20-18-16-14-12-10-6-2/h23-30,35-36H,5-22H2,1-4H3
InChIKey
VOYSPQPHIGQPIC-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[4-(1-ethoxy-1-oxoundecan-2-yl)oxyphenyl]sulfanylphenoxy]undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.3954 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.40268 268.3
[M+Na]+ 665.38462 264.2
[M-H]- 641.38812 270.3
[M+NH4]+ 660.42922 268.7
[M+K]+ 681.35856 259.2
[M+H-H2O]+ 625.39266 256.1
[M+HCOO]- 687.39360 276.7
[M+CH3COO]- 701.40925 268.9
[M+Na-2H]- 663.37007 256.8
[M]+ 642.39485 282.7
[M]- 642.39595 282.7
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.