CID 173077

Dodecylphenol sulfide, barium salt

Structural Information

Molecular Formula
C36H58O2S
SMILES
CCCCCCCCCCCCC1=C(C(=CC=C1)SC2=CC=CC(=C2O)CCCCCCCCCCCC)O
InChI
InChI=1S/C36H58O2S/c1-3-5-7-9-11-13-15-17-19-21-25-31-27-23-29-33(35(31)37)39-34-30-24-28-32(36(34)38)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-30,37-38H,3-22,25-26H2,1-2H3
InChIKey
ZDPMSHBEXXHYBY-UHFFFAOYSA-N
Compound name
2-dodecyl-6-(3-dodecyl-2-hydroxyphenyl)sulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.4158 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.42308 245.3
[M+Na]+ 577.40502 244.6
[M-H]- 553.40852 245.6
[M+NH4]+ 572.44962 249.5
[M+K]+ 593.37896 234.4
[M+H-H2O]+ 537.41306 234.5
[M+HCOO]- 599.41400 254.4
[M+CH3COO]- 613.42965 253.5
[M+Na-2H]- 575.39047 236.1
[M]+ 554.41525 254.7
[M]- 554.41635 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

No patent data available for this compound.