CID 118567

Einecs 251-715-1

Structural Information

Molecular Formula
C28H42O2S
SMILES
CCCCCCCCC1=C(C(=CC=C1)O)SC2=C(C=CC=C2O)CCCCCCCC
InChI
InChI=1S/C28H42O2S/c1-3-5-7-9-11-13-17-23-19-15-21-25(29)27(23)31-28-24(20-16-22-26(28)30)18-14-12-10-8-6-4-2/h15-16,19-22,29-30H,3-14,17-18H2,1-2H3
InChIKey
XWUFQKWBYBAZGQ-UHFFFAOYSA-N
Compound name
2-(2-hydroxy-6-octylphenyl)sulfanyl-3-octylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

442.29056 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.29784 215.5
[M+Na]+ 465.27978 227.4
[M+NH4]+ 460.32438 222.2
[M+K]+ 481.25372 214.8
[M-H]- 441.28328 219.4
[M+Na-2H]- 463.26523 219.9
[M]+ 442.29001 218.9
[M]- 442.29111 218.9
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

patents stripe