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 164.2
[M+Na]+ 303.13892 171.8
[M-H]- 279.14242 168.2
[M+NH4]+ 298.18352 181.8
[M+K]+ 319.11286 168.8
[M+H-H2O]+ 263.14696 158.1
[M+HCOO]- 325.14790 179.6
[M+CH3COO]- 339.16355 205.0
[M+Na-2H]- 301.12437 160.8
[M]+ 280.14915 171.2
[M]- 280.15025 171.2
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.