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 212.7
[M+Na]+ 465.27978 215.7
[M-H]- 441.28328 214.8
[M+NH4]+ 460.32438 221.7
[M+K]+ 481.25372 207.2
[M+H-H2O]+ 425.28782 203.6
[M+HCOO]- 487.28876 224.6
[M+CH3COO]- 501.30441 230.6
[M+Na-2H]- 463.26523 207.3
[M]+ 442.29001 219.5
[M]- 442.29111 219.5
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