CID 6476998

Nsc108931

Structural Information

Molecular Formula
C13H13NO4S
SMILES
COC1=C(C=C(C=C1)/C=C\2/CSC(=O)NC2=O)OC
InChI
InChI=1S/C13H13NO4S/c1-17-10-4-3-8(6-11(10)18-2)5-9-7-19-13(16)14-12(9)15/h3-6H,7H2,1-2H3,(H,14,15,16)/b9-5-
InChIKey
JTKFENZKWCCKFF-UITAMQMPSA-N
Compound name
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.05652 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.06380 160.2
[M+Na]+ 302.04574 168.0
[M-H]- 278.04924 164.3
[M+NH4]+ 297.09034 174.8
[M+K]+ 318.01968 163.4
[M+H-H2O]+ 262.05378 153.0
[M+HCOO]- 324.05472 174.1
[M+CH3COO]- 338.07037 193.9
[M+Na-2H]- 300.03119 160.1
[M]+ 279.05597 160.7
[M]- 279.05707 160.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.