CID 47003117

6-[(difluoromethyl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-one

Structural Information

Molecular Formula
C11H10F2OS
SMILES
C1CC2=C(C=CC(=C2)SC(F)F)C(=O)C1
InChI
InChI=1S/C11H10F2OS/c12-11(13)15-8-4-5-9-7(6-8)2-1-3-10(9)14/h4-6,11H,1-3H2
InChIKey
WHSCSPDREHCJAH-UHFFFAOYSA-N
Compound name
6-(difluoromethylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.04204 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.04932 143.0
[M+Na]+ 251.03126 150.9
[M-H]- 227.03476 144.6
[M+NH4]+ 246.07586 162.7
[M+K]+ 267.00520 146.9
[M+H-H2O]+ 211.03930 135.6
[M+HCOO]- 273.04024 155.9
[M+CH3COO]- 287.05589 188.9
[M+Na-2H]- 249.01671 144.8
[M]+ 228.04149 140.6
[M]- 228.04259 140.6
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.