CID 43364

60575-31-7

Structural Information

Molecular Formula
C13H14OS2
SMILES
C1CC2=CC=CC=C2C(=O)C1C3SCCS3
InChI
InChI=1S/C13H14OS2/c14-12-10-4-2-1-3-9(10)5-6-11(12)13-15-7-8-16-13/h1-4,11,13H,5-8H2
InChIKey
JZFCYFMJVXMRFT-UHFFFAOYSA-N
Compound name
2-(1,3-dithiolan-2-yl)-3,4-dihydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.04861 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.05589 152.7
[M+Na]+ 273.03783 160.3
[M-H]- 249.04133 159.6
[M+NH4]+ 268.08243 173.6
[M+K]+ 289.01177 155.4
[M+H-H2O]+ 233.04587 147.8
[M+HCOO]- 295.04681 162.7
[M+CH3COO]- 309.06246 164.6
[M+Na-2H]- 271.02328 152.2
[M]+ 250.04806 151.1
[M]- 250.04916 151.1
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.