CID 3006689

5-(6-chloro-7-methyl-1,1-dioxido-2,3-dihydro-1,4,2-benzodithiazin-3-yl)-2-thioxodihydropyrimidine-4,6(1h,5h)-dione

Structural Information

Molecular Formula
C12H10ClN3O4S3
SMILES
CC1=CC2=C(C=C1Cl)SC(NS2(=O)=O)C3C(=O)NC(=S)NC3=O
InChI
InChI=1S/C12H10ClN3O4S3/c1-4-2-7-6(3-5(4)13)22-11(16-23(7,19)20)8-9(17)14-12(21)15-10(8)18/h2-3,8,11,16H,1H3,(H2,14,15,17,18,21)
InChIKey
MUVQVISOSIPXRJ-UHFFFAOYSA-N
Compound name
5-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1lambda6,4,2-benzodithiazin-3-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.9522 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.95948 173.0
[M+Na]+ 413.94142 182.0
[M-H]- 389.94492 170.9
[M+NH4]+ 408.98602 182.8
[M+K]+ 429.91536 171.6
[M+H-H2O]+ 373.94946 169.9
[M+HCOO]- 435.95040 163.9
[M+CH3COO]- 449.96605 179.5
[M+Na-2H]- 411.92687 173.5
[M]+ 390.95165 169.8
[M]- 390.95275 169.8
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.