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]+ 301.089276 168.4
[M+Na]+ 323.071218 176.7
[M-H]- 299.074724 177.6
[M+NH4]+ 318.115823 184.5
[M+K]+ 339.045158 174.8
[M+H-H2O]+ 283.079260 162.5
[M+HCOO]- 345.080201 184.4
[M+CH3COO]- 359.095851 180.8
[M+Na-2H]- 321.056666 170.7
[M]+ 300.08145142 174.1
[M]- 300.08254858 174.1
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.