CID 514167

Chembl348017

Structural Information

Molecular Formula
C11H8N2O4S
SMILES
C1OC2=C(O1)C=C(C=C2)CC3=NC(=O)NC(=O)S3
InChI
InChI=1S/C11H8N2O4S/c14-10-12-9(18-11(15)13-10)4-6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5H2,(H,13,14,15)
InChIKey
KNWRLEUAWXSGIO-UHFFFAOYSA-N
Compound name
6-(1,3-benzodioxol-5-ylmethyl)-1,3,5-thiadiazine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

264.02048 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.02776 152.5
[M+Na]+ 287.00970 164.2
[M-H]- 263.01320 158.8
[M+NH4]+ 282.05430 166.8
[M+K]+ 302.98364 161.8
[M+H-H2O]+ 247.01774 146.1
[M+HCOO]- 309.01868 167.8
[M+CH3COO]- 323.03433 165.6
[M+Na-2H]- 284.99515 157.2
[M]+ 264.01993 157.0
[M]- 264.02103 157.0
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.