CID 91160

Vulkanol 90

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

20
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 198.8
[M+Na]+ 397.23830 199.4
[M-H]- 373.24180 196.7
[M+NH4]+ 392.28290 211.2
[M+K]+ 413.21224 197.1
[M+H-H2O]+ 357.24634 191.3
[M+HCOO]- 419.24728 209.8
[M+CH3COO]- 433.26293 220.4
[M+Na-2H]- 395.22375 191.2
[M]+ 374.24853 209.1
[M]- 374.24963 209.1
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