CID 5148192

3,3'-thiodipropiophenone

Structural Information

Molecular Formula
C18H18O2S
SMILES
C1=CC=C(C=C1)C(=O)CCSCCC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H18O2S/c19-17(15-7-3-1-4-8-15)11-13-21-14-12-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKey
FEKPPNWLRHDBLQ-UHFFFAOYSA-N
Compound name
3-(3-oxo-3-phenylpropyl)sulfanyl-1-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.10275 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.11003 170.3
[M+Na]+ 321.09197 175.3
[M-H]- 297.09547 176.2
[M+NH4]+ 316.13657 185.3
[M+K]+ 337.06591 170.4
[M+H-H2O]+ 281.10001 162.3
[M+HCOO]- 343.10095 187.0
[M+CH3COO]- 357.11660 201.7
[M+Na-2H]- 319.07742 171.0
[M]+ 298.10220 173.2
[M]- 298.10330 173.2
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

patents stripe