CID 121662

30259-83-7

Structural Information

Molecular Formula
C20H38O4S
SMILES
CC(C)CCCCCOC(=O)CSCC(=O)OCCCCCC(C)C
InChI
InChI=1S/C20H38O4S/c1-17(2)11-7-5-9-13-23-19(21)15-25-16-20(22)24-14-10-6-8-12-18(3)4/h17-18H,5-16H2,1-4H3
InChIKey
KICFDIUUBONLHK-UHFFFAOYSA-N
Compound name
6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

374.24908 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.25636 196.2
[M+Na]+ 397.23830 201.0
[M+NH4]+ 392.28290 200.2
[M+K]+ 413.21224 194.1
[M-H]- 373.24180 192.9
[M+Na-2H]- 395.22375 193.7
[M]+ 374.24853 195.9
[M]- 374.24963 195.9
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