CID 3019372

Ethyl 9-oxo-9h-thioxanthene-2-carboxylate

Structural Information

Molecular Formula
C16H12O3S
SMILES
CCOC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O
InChI
InChI=1S/C16H12O3S/c1-2-19-16(18)10-7-8-14-12(9-10)15(17)11-5-3-4-6-13(11)20-14/h3-9H,2H2,1H3
InChIKey
PKUZBJXWIOTQFQ-UHFFFAOYSA-N
Compound name
ethyl 9-oxothioxanthene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1138
Patents

284.05072 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.057996 159.2
[M+Na]+ 307.039938 170.2
[M-H]- 283.043444 165.5
[M+NH4]+ 302.084543 178.0
[M+K]+ 323.013878 165.4
[M+H-H2O]+ 267.047980 152.5
[M+HCOO]- 329.048921 177.3
[M+CH3COO]- 343.064571 172.3
[M+Na-2H]- 305.025386 165.4
[M]+ 284.05017142 166.2
[M]- 284.05126858 166.2
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