CID 102078

2,2'-thiobis(4-dodecylphenol)

Structural Information

Molecular Formula
C36H58O2S
SMILES
CCCCCCCCCCCCC1=CC(=C(C=C1)O)SC2=C(C=CC(=C2)CCCCCCCCCCCC)O
InChI
InChI=1S/C36H58O2S/c1-3-5-7-9-11-13-15-17-19-21-23-31-25-27-33(37)35(29-31)39-36-30-32(26-28-34(36)38)24-22-20-18-16-14-12-10-8-6-4-2/h25-30,37-38H,3-24H2,1-2H3
InChIKey
QDRFHDDAGLWIAJ-UHFFFAOYSA-N
Compound name
4-dodecyl-2-(5-dodecyl-2-hydroxyphenyl)sulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

554.4158 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.423076 245.3
[M+Na]+ 577.405018 244.6
[M-H]- 553.408524 245.6
[M+NH4]+ 572.449623 249.5
[M+K]+ 593.378958 234.4
[M+H-H2O]+ 537.413060 234.5
[M+HCOO]- 599.414001 254.4
[M+CH3COO]- 613.429651 253.5
[M+Na-2H]- 575.390466 236.1
[M]+ 554.41525142 254.7
[M]- 554.41634858 254.7
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

patents stripe