CID 483536

1-[(2-acetoxyethoxy)methyl]-3-benzyl-6-phenyl-thieno[3,2-c][1,2,6]thiadiazin-4-one 2,2-dioxide

Structural Information

Molecular Formula
C23H22N2O6S2
SMILES
CC(=O)OCCOCN1C2=C(C(=O)N(S1(=O)=O)CC3=CC=CC=C3)SC(=C2)C4=CC=CC=C4
InChI
InChI=1S/C23H22N2O6S2/c1-17(26)31-13-12-30-16-25-20-14-21(19-10-6-3-7-11-19)32-22(20)23(27)24(33(25,28)29)15-18-8-4-2-5-9-18/h2-11,14H,12-13,15-16H2,1H3
InChIKey
NMUKHAXGNZYOBY-UHFFFAOYSA-N
Compound name
2-[(3-benzyl-2,2,4-trioxo-6-phenylthieno[3,2-c][1,2,6]thiadiazin-1-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.09192 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.09920 210.6
[M+Na]+ 509.08114 218.7
[M-H]- 485.08464 218.0
[M+NH4]+ 504.12574 220.4
[M+K]+ 525.05508 213.1
[M+H-H2O]+ 469.08918 202.5
[M+HCOO]- 531.09012 219.2
[M+CH3COO]- 545.10577 230.9
[M+Na-2H]- 507.06659 210.1
[M]+ 486.09137 218.7
[M]- 486.09247 218.7
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.