CID 1489788

20618-50-2

Structural Information

Molecular Formula
C17H18O2S
SMILES
CC1=CC=C(C=C1)SCCC(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C17H18O2S/c1-13-3-9-16(10-4-13)20-12-11-17(18)14-5-7-15(19-2)8-6-14/h3-10H,11-12H2,1-2H3
InChIKey
GNDCXXVPTSEXFD-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.10275 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.11003 165.5
[M+Na]+ 309.09197 172.7
[M-H]- 285.09547 172.2
[M+NH4]+ 304.13657 181.8
[M+K]+ 325.06591 168.2
[M+H-H2O]+ 269.10001 157.8
[M+HCOO]- 331.10095 183.4
[M+CH3COO]- 345.11660 201.0
[M+Na-2H]- 307.07742 166.5
[M]+ 286.10220 170.1
[M]- 286.10330 170.1
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.