CID 5146517

882749-18-0

Structural Information

Molecular Formula
C17H16O3S
SMILES
CC1=CC=C(C=C1)SCCC(=O)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C17H16O3S/c1-12-2-5-14(6-3-12)21-9-8-15(18)13-4-7-16-17(10-13)20-11-19-16/h2-7,10H,8-9,11H2,1H3
InChIKey
QCAUXDGFYYTEIM-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.082 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08928 166.7
[M+Na]+ 323.07122 180.4
[M+NH4]+ 318.11582 175.9
[M+K]+ 339.04516 173.2
[M-H]- 299.07472 173.8
[M+Na-2H]- 321.05667 172.4
[M]+ 300.08145 171.3
[M]- 300.08255 171.3
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.