CID 3018694

Ethyl 7-methyl-9-oxo-9h-thioxanthene-3-carboxylate

Structural Information

Molecular Formula
C17H14O3S
SMILES
CCOC(=O)C1=CC2=C(C=C1)C(=O)C3=C(S2)C=CC(=C3)C
InChI
InChI=1S/C17H14O3S/c1-3-20-17(19)11-5-6-12-15(9-11)21-14-7-4-10(2)8-13(14)16(12)18/h4-9H,3H2,1-2H3
InChIKey
RUTWJXNBRUVCAF-UHFFFAOYSA-N
Compound name
ethyl 7-methyl-9-oxothioxanthene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1111
Patents

298.06638 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.073656 163.5
[M+Na]+ 321.055598 174.8
[M-H]- 297.059104 170.0
[M+NH4]+ 316.100203 182.0
[M+K]+ 337.029538 169.9
[M+H-H2O]+ 281.063640 156.8
[M+HCOO]- 343.064581 181.2
[M+CH3COO]- 357.080231 203.5
[M+Na-2H]- 319.041046 168.5
[M]+ 298.06583142 171.2
[M]- 298.06692858 171.2
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

patents stripe