CID 25090832

2,4-diethyl-9h-thioxanthen-9-one 10,10-dioxide

Structural Information

Molecular Formula
C17H16O3S
SMILES
CCC1=CC(=C2C(=C1)C(=O)C3=CC=CC=C3S2(=O)=O)CC
InChI
InChI=1S/C17H16O3S/c1-3-11-9-12(4-2)17-14(10-11)16(18)13-7-5-6-8-15(13)21(17,19)20/h5-10H,3-4H2,1-2H3
InChIKey
NKVRNMCFIYCIQS-UHFFFAOYSA-N
Compound name
2,4-diethyl-10,10-dioxothioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

300.082 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.089276 162.9
[M+Na]+ 323.071218 174.4
[M-H]- 299.074724 169.0
[M+NH4]+ 318.115823 183.4
[M+K]+ 339.045158 169.1
[M+H-H2O]+ 283.079260 156.7
[M+HCOO]- 345.080201 178.8
[M+CH3COO]- 359.095851 203.9
[M+Na-2H]- 321.056666 168.0
[M]+ 300.08145142 168.6
[M]- 300.08254858 168.6
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