CID 483534

2-[2-(1-benzyl-2,2,4-trioxo-6-phenyl-thieno[2,3-c][1,2,6]thiadiazin-3-yl)ethoxy]ethyl acetate

Structural Information

Molecular Formula
C24H24N2O6S2
SMILES
CC(=O)OCCOCCN1C(=O)C2=C(N(S1(=O)=O)CC3=CC=CC=C3)SC(=C2)C4=CC=CC=C4
InChI
InChI=1S/C24H24N2O6S2/c1-18(27)32-15-14-31-13-12-25-23(28)21-16-22(20-10-6-3-7-11-20)33-24(21)26(34(25,29)30)17-19-8-4-2-5-9-19/h2-11,16H,12-15,17H2,1H3
InChIKey
RLNSLHCMHVKGSN-UHFFFAOYSA-N
Compound name
2-[2-(1-benzyl-2,2,4-trioxo-6-phenylthieno[2,3-c][1,2,6]thiadiazin-3-yl)ethoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.10757 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.11485 214.4
[M+Na]+ 523.09679 222.0
[M-H]- 499.10029 221.6
[M+NH4]+ 518.14139 223.7
[M+K]+ 539.07073 216.3
[M+H-H2O]+ 483.10483 206.2
[M+HCOO]- 545.10577 222.7
[M+CH3COO]- 559.12142 233.7
[M+Na-2H]- 521.08224 213.6
[M]+ 500.10702 222.8
[M]- 500.10812 222.8
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.