CID 51584

Brn 2466126

Structural Information

Molecular Formula
C16H24O2S
SMILES
CCC(C(=O)OCC)SC1=C(C(=CC(=C1C)C)C)C
InChI
InChI=1S/C16H24O2S/c1-7-14(16(17)18-8-2)19-15-12(5)10(3)9-11(4)13(15)6/h9,14H,7-8H2,1-6H3
InChIKey
WOIDZQLOMMXDKB-UHFFFAOYSA-N
Compound name
ethyl 2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.1497 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.15698 168.0
[M+Na]+ 303.13892 179.8
[M+NH4]+ 298.18352 175.7
[M+K]+ 319.11286 171.5
[M-H]- 279.14242 169.9
[M+Na-2H]- 301.12437 171.6
[M]+ 280.14915 170.8
[M]- 280.15025 170.8
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.