CID 468789

Ethyl trioxo[?]carboxylate

Structural Information

Molecular Formula
C16H14N2O5S
SMILES
CCOC(=O)C12CC(=O)N1C3=CC=CC=C3S(=O)(=O)N4C2=CC=C4
InChI
InChI=1S/C16H14N2O5S/c1-2-23-15(20)16-10-14(19)18(16)11-6-3-4-7-12(11)24(21,22)17-9-5-8-13(16)17/h3-9H,2,10H2,1H3
InChIKey
LKBDJXNYRIQWOG-UHFFFAOYSA-N
Compound name
ethyl 3,11,11-trioxo-11lambda6-thia-2,10-diazatetracyclo[10.4.0.02,5.06,10]hexadeca-1(16),6,8,12,14-pentaene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.06235 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.06963 177.4
[M+Na]+ 369.05157 185.7
[M-H]- 345.05507 182.6
[M+NH4]+ 364.09617 189.8
[M+K]+ 385.02551 186.7
[M+H-H2O]+ 329.05961 167.8
[M+HCOO]- 391.06055 188.8
[M+CH3COO]- 405.07620 210.9
[M+Na-2H]- 367.03702 181.1
[M]+ 346.06180 190.1
[M]- 346.06290 190.1
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

No patent data available for this compound.