CID 3055450

Brn 2463469

Structural Information

Molecular Formula
C15H22O2S
SMILES
CCOC(=O)C(C)SC1=C(C(=CC(=C1C)C)C)C
InChI
InChI=1S/C15H22O2S/c1-7-17-15(16)13(6)18-14-11(4)9(2)8-10(3)12(14)5/h8,13H,7H2,1-6H3
InChIKey
YUEVLBYIGQONEJ-UHFFFAOYSA-N
Compound name
ethyl 2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.13406 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.14134 159.6
[M+Na]+ 289.12328 167.7
[M-H]- 265.12678 163.8
[M+NH4]+ 284.16788 177.8
[M+K]+ 305.09722 164.9
[M+H-H2O]+ 249.13132 153.7
[M+HCOO]- 311.13226 175.4
[M+CH3COO]- 325.14791 202.0
[M+Na-2H]- 287.10873 156.8
[M]+ 266.13351 166.3
[M]- 266.13461 166.3
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.