CID 227324

Thianthrene 5,5,10,10-tetraoxide

Structural Information

Molecular Formula
C12H8O4S2
SMILES
C1=CC=C2C(=C1)S(=O)(=O)C3=CC=CC=C3S2(=O)=O
InChI
InChI=1S/C12H8O4S2/c13-17(14)9-5-1-2-6-10(9)18(15,16)12-8-4-3-7-11(12)17/h1-8H
InChIKey
OETBGSAJFWSUDM-UHFFFAOYSA-N
Compound name
thianthrene 5,5,10,10-tetraoxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

100
Patents

279.9864 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.99368 151.8
[M+Na]+ 302.97562 164.3
[M-H]- 278.97912 157.4
[M+NH4]+ 298.02022 174.3
[M+K]+ 318.94956 159.1
[M+H-H2O]+ 262.98366 146.9
[M+HCOO]- 324.98460 164.2
[M+CH3COO]- 339.00025 165.0
[M+Na-2H]- 300.96107 161.3
[M]+ 279.98585 157.5
[M]- 279.98695 157.5
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