CID 51582

Brn 2462324

Structural Information

Molecular Formula
C14H20O2S
SMILES
CCOC(=O)CSC1=C(C(=CC(=C1C)C)C)C
InChI
InChI=1S/C14H20O2S/c1-6-16-13(15)8-17-14-11(4)9(2)7-10(3)12(14)5/h7H,6,8H2,1-5H3
InChIKey
ZKFKXGRGPXNTAT-UHFFFAOYSA-N
Compound name
ethyl 2-(2,3,5,6-tetramethylphenyl)sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.11841 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.12569 155.5
[M+Na]+ 275.10763 164.3
[M-H]- 251.11113 159.9
[M+NH4]+ 270.15223 174.3
[M+K]+ 291.08157 161.2
[M+H-H2O]+ 235.11567 149.6
[M+HCOO]- 297.11661 172.6
[M+CH3COO]- 311.13226 198.1
[M+Na-2H]- 273.09308 154.2
[M]+ 252.11786 162.4
[M]- 252.11896 162.4
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.