CID 90471846

37625-75-5

Structural Information

Molecular Formula
C44H88S2
SMILES
CCCCCCCCCCCCCCCCCCSC1CCC(CC1SCCCCCCCCCCCCCCCCCC)CC
InChI
InChI=1S/C44H88S2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-45-43-38-37-42(6-3)41-44(43)46-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h42-44H,4-41H2,1-3H3
InChIKey
PBJYUKDUFRLNCF-UHFFFAOYSA-N
Compound name
4-ethyl-1,2-bis(octadecylsulfanyl)cyclohexane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

680.63275 Da
Monoisotopic Mass

21.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.64003 272.7
[M+Na]+ 703.62197 263.8
[M-H]- 679.62547 267.9
[M+NH4]+ 698.66657 295.1
[M+K]+ 719.59591 252.1
[M+H-H2O]+ 663.63001 261.1
[M+HCOO]- 725.63095 310.2
[M+CH3COO]- 739.64660 282.5
[M+Na-2H]- 701.60742 256.5
[M]+ 680.63220 284.2
[M]- 680.63330 284.2
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.