CID 86928

2,5-bis(phenylthio)-p-benzoquinone

Structural Information

Molecular Formula
C18H12O2S2
SMILES
C1=CC=C(C=C1)SC2=CC(=O)C(=CC2=O)SC3=CC=CC=C3
InChI
InChI=1S/C18H12O2S2/c19-15-12-18(22-14-9-5-2-6-10-14)16(20)11-17(15)21-13-7-3-1-4-8-13/h1-12H
InChIKey
CQBMMTIVMOJHSO-UHFFFAOYSA-N
Compound name
2,5-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

324.02786 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.035136 170.9
[M+Na]+ 347.017078 179.8
[M-H]- 323.020584 180.4
[M+NH4]+ 342.061683 185.5
[M+K]+ 362.991018 172.3
[M+H-H2O]+ 307.025120 163.0
[M+HCOO]- 369.026061 184.3
[M+CH3COO]- 383.041711 182.1
[M+Na-2H]- 345.002526 171.9
[M]+ 324.02731142 172.9
[M]- 324.02840858 172.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe