CID 3459923

882749-16-8

Structural Information

Molecular Formula
C21H25FOS
SMILES
CC1=C(C(=C(C(=C1C)C)CSCCC(=O)C2=CC=C(C=C2)F)C)C
InChI
InChI=1S/C21H25FOS/c1-13-14(2)16(4)20(17(5)15(13)3)12-24-11-10-21(23)18-6-8-19(22)9-7-18/h6-9H,10-12H2,1-5H3
InChIKey
DBQFKICVJBYLAP-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.161 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.16828 179.2
[M+Na]+ 367.15022 188.2
[M-H]- 343.15372 185.2
[M+NH4]+ 362.19482 194.3
[M+K]+ 383.12416 182.0
[M+H-H2O]+ 327.15826 170.8
[M+HCOO]- 389.15920 194.2
[M+CH3COO]- 403.17485 218.3
[M+Na-2H]- 365.13567 175.0
[M]+ 344.16045 184.4
[M]- 344.16155 184.4
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.