CID 93464

Dtxsid90868570

Structural Information

Molecular Formula
C25H42O3S
SMILES
CCCCC(CC)COC(=O)CSCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C25H42O3S/c1-9-11-12-18(10-2)15-28-22(26)17-29-16-19-13-20(24(3,4)5)23(27)21(14-19)25(6,7)8/h13-14,18,27H,9-12,15-17H2,1-8H3
InChIKey
SPDKDTGZSHRXIT-UHFFFAOYSA-N
Compound name
2-ethylhexyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

422.28546 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.29274 207.8
[M+Na]+ 445.27468 210.7
[M-H]- 421.27818 208.7
[M+NH4]+ 440.31928 218.7
[M+K]+ 461.24862 206.6
[M+H-H2O]+ 405.28272 201.0
[M+HCOO]- 467.28366 216.0
[M+CH3COO]- 481.29931 229.3
[M+Na-2H]- 443.26013 202.7
[M]+ 422.28491 216.1
[M]- 422.28601 216.1
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