CID 3055452

Brn 2463714

Structural Information

Molecular Formula
C15H22O2S
SMILES
CCOC(=O)CCSC1=C(C(=CC(=C1C)C)C)C
InChI
InChI=1S/C15H22O2S/c1-6-17-14(16)7-8-18-15-12(4)10(2)9-11(3)13(15)5/h9H,6-8H2,1-5H3
InChIKey
VXEBIEXZJWPCLK-UHFFFAOYSA-N
Compound name
ethyl 3-(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

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.14134 160.0
[M+Na]+ 289.12328 168.4
[M-H]- 265.12678 164.2
[M+NH4]+ 284.16788 178.3
[M+K]+ 305.09722 165.1
[M+H-H2O]+ 249.13132 154.0
[M+HCOO]- 311.13226 176.8
[M+CH3COO]- 325.14791 201.1
[M+Na-2H]- 287.10873 158.2
[M]+ 266.13351 167.3
[M]- 266.13461 167.3
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.