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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	347.069626	177.4
[M+Na]+	369.051568	185.7
[M-H]-	345.055074	182.6
[M+NH4]+	364.096173	189.8
[M+K]+	385.025508	186.7
[M+H-H2O]+	329.059610	167.8
[M+HCOO]-	391.060551	188.8
[M+CH3COO]-	405.076201	210.9
[M+Na-2H]-	367.037016	181.1
[M]+	346.06180142	190.1
[M]-	346.06289858	190.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.