CID 220255

Thioxanthen-9-one 10,10-dioxide

Structural Information

Molecular Formula
C13H8O3S
SMILES
C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2(=O)=O
InChI
InChI=1S/C13H8O3S/c14-13-9-5-1-3-7-11(9)17(15,16)12-8-4-2-6-10(12)13/h1-8H
InChIKey
DRIRMYPZOAOUPR-UHFFFAOYSA-N
Compound name
10,10-dioxothioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

650
Patents

244.01941 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.02669 146.3
[M+Na]+ 267.00863 158.2
[M-H]- 243.01213 152.7
[M+NH4]+ 262.05323 168.6
[M+K]+ 282.98257 153.5
[M+H-H2O]+ 227.01667 140.6
[M+HCOO]- 289.01761 163.9
[M+CH3COO]- 303.03326 160.3
[M+Na-2H]- 264.99408 154.7
[M]+ 244.01886 150.0
[M]- 244.01996 150.0
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