CID 3623666

20618-52-4

Structural Information

Molecular Formula
C17H18OS
SMILES
CC1=CC=C(C=C1)C(=O)CCSC2=CC=C(C=C2)C
InChI
InChI=1S/C17H18OS/c1-13-3-7-15(8-4-13)17(18)11-12-19-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKey
IAAOEDLZRKCSTK-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-3-(4-methylphenyl)sulfanylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.10785 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.11513 161.5
[M+Na]+ 293.09707 169.0
[M-H]- 269.10057 168.3
[M+NH4]+ 288.14167 178.6
[M+K]+ 309.07101 163.9
[M+H-H2O]+ 253.10511 154.2
[M+HCOO]- 315.10605 179.2
[M+CH3COO]- 329.12170 199.0
[M+Na-2H]- 291.08252 162.5
[M]+ 270.10730 164.8
[M]- 270.10840 164.8
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.