CID 483538

1-benzyl-3-benzyloxymethyl-6-phenyl-thieno[2,3-c][1,2,6]thiadiazin-4-one 2,2-dioxide

Structural Information

Molecular Formula
C26H22N2O4S2
SMILES
C1=CC=C(C=C1)CN2C3=C(C=C(S3)C4=CC=CC=C4)C(=O)N(S2(=O)=O)COCC5=CC=CC=C5
InChI
InChI=1S/C26H22N2O4S2/c29-25-23-16-24(22-14-8-3-9-15-22)33-26(23)27(17-20-10-4-1-5-11-20)34(30,31)28(25)19-32-18-21-12-6-2-7-13-21/h1-16H,17-19H2
InChIKey
WFDIWQONCLFTIK-UHFFFAOYSA-N
Compound name
1-benzyl-2,2-dioxo-6-phenyl-3-(phenylmethoxymethyl)thieno[2,3-c][1,2,6]thiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

490.1021 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.10938 214.7
[M+Na]+ 513.09132 224.1
[M-H]- 489.09482 225.2
[M+NH4]+ 508.13592 224.3
[M+K]+ 529.06526 216.2
[M+H-H2O]+ 473.09936 205.1
[M+HCOO]- 535.10030 224.5
[M+CH3COO]- 549.11595 222.8
[M+Na-2H]- 511.07677 214.8
[M]+ 490.10155 219.6
[M]- 490.10265 219.6
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.