CID 3470811

1-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfanyl]-1-propanone

Structural Information

Molecular Formula
C17H17FO3S
SMILES
COC1=C(C=C(C=C1)C(=O)CCSC2=CC=C(C=C2)F)OC
InChI
InChI=1S/C17H17FO3S/c1-20-16-8-3-12(11-17(16)21-2)15(19)9-10-22-14-6-4-13(18)5-7-14/h3-8,11H,9-10H2,1-2H3
InChIKey
ZYEXSZQYUNSNEE-UHFFFAOYSA-N
Compound name
1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)sulfanylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.08826 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09554 171.3
[M+Na]+ 343.07748 179.2
[M-H]- 319.08098 176.9
[M+NH4]+ 338.12208 186.3
[M+K]+ 359.05142 174.9
[M+H-H2O]+ 303.08552 162.5
[M+HCOO]- 365.08646 188.3
[M+CH3COO]- 379.10211 206.8
[M+Na-2H]- 341.06293 171.2
[M]+ 320.08771 176.7
[M]- 320.08881 176.7
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.