CID 296678

23877-34-1

Structural Information

Molecular Formula
C16H14O3S2
SMILES
C1C(C(S(=O)(=O)S1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C16H14O3S2/c17-15(12-7-3-1-4-8-12)14-11-20-21(18,19)16(14)13-9-5-2-6-10-13/h1-10,14,16H,11H2
InChIKey
NOFMMKQQXVLNNS-UHFFFAOYSA-N
Compound name
(1,1-dioxo-5-phenyldithiolan-4-yl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.03842 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.04570 171.5
[M+Na]+ 341.02764 180.3
[M-H]- 317.03114 181.3
[M+NH4]+ 336.07224 190.0
[M+K]+ 357.00158 174.8
[M+H-H2O]+ 301.03568 165.6
[M+HCOO]- 363.03662 184.5
[M+CH3COO]- 377.05227 183.2
[M+Na-2H]- 339.01309 171.3
[M]+ 318.03787 173.2
[M]- 318.03897 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

No patent data available for this compound.