CID 74609

Octadecyl sulfide

Structural Information

Molecular Formula
C36H74S
SMILES
CCCCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C36H74S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKey
IHWDIGHWDQPQMQ-UHFFFAOYSA-N
Compound name
1-octadecylsulfanyloctadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1861
Patents

538.55115 Da
Monoisotopic Mass

18.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.55843 250.2
[M+Na]+ 561.54037 244.9
[M-H]- 537.54387 240.5
[M+NH4]+ 556.58497 261.3
[M+K]+ 577.51431 235.9
[M+H-H2O]+ 521.54841 239.9
[M+HCOO]- 583.54935 274.1
[M+CH3COO]- 597.56500 259.2
[M+Na-2H]- 559.52582 239.1
[M]+ 538.55060 269.7
[M]- 538.55170 269.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe