CID 483537

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

Structural Information

Molecular Formula
C21H20N2O5S2
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=C(C=C(S3)C4=CC=CC=C4)N(S2(=O)=O)COCCO
InChI
InChI=1S/C21H20N2O5S2/c24-11-12-28-15-23-18-13-19(17-9-5-2-6-10-17)29-20(18)21(25)22(30(23,26)27)14-16-7-3-1-4-8-16/h1-10,13,24H,11-12,14-15H2
InChIKey
TVOISFSIADAZLC-UHFFFAOYSA-N
Compound name
3-benzyl-1-(2-hydroxyethoxymethyl)-2,2-dioxo-6-phenylthieno[3,2-c][1,2,6]thiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.08136 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.08864 199.4
[M+Na]+ 467.07058 208.6
[M-H]- 443.07408 205.9
[M+NH4]+ 462.11518 210.7
[M+K]+ 483.04452 201.8
[M+H-H2O]+ 427.07862 191.9
[M+HCOO]- 489.07956 208.0
[M+CH3COO]- 503.09521 208.0
[M+Na-2H]- 465.05603 200.0
[M]+ 444.08081 205.2
[M]- 444.08191 205.2
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.