CID 118565

Diisooctyl 3,3'-dithiodipropionate

Structural Information

Molecular Formula
C22H42O4S2
SMILES
CC(C)CCCCCOC(=O)CCSSCCC(=O)OCCCCCC(C)C
InChI
InChI=1S/C22H42O4S2/c1-19(2)11-7-5-9-15-25-21(23)13-17-27-28-18-14-22(24)26-16-10-6-8-12-20(3)4/h19-20H,5-18H2,1-4H3
InChIKey
LIZUJZXUWGTFLF-UHFFFAOYSA-N
Compound name
6-methylheptyl 3-[[3-(6-methylheptoxy)-3-oxopropyl]disulfanyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

434.25244 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.25972 209.9
[M+Na]+ 457.24166 208.9
[M-H]- 433.24516 206.7
[M+NH4]+ 452.28626 219.7
[M+K]+ 473.21560 204.5
[M+H-H2O]+ 417.24970 201.6
[M+HCOO]- 479.25064 214.3
[M+CH3COO]- 493.26629 229.9
[M+Na-2H]- 455.22711 200.4
[M]+ 434.25189 221.2
[M]- 434.25299 221.2
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

patents stripe