CID 515020

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

Structural Information

Molecular Formula
C12H10ClN3O5S2
SMILES
CC1=CC2=C(C=C1Cl)SC(NS2(=O)=O)C3C(=O)NC(=O)NC3=O
InChI
InChI=1S/C12H10ClN3O5S2/c1-4-2-7-6(3-5(4)13)22-11(16-23(7,20)21)8-9(17)14-12(19)15-10(8)18/h2-3,8,11,16H,1H3,(H2,14,15,17,18,19)
InChIKey
VLEMSTJEJTVXGK-UHFFFAOYSA-N
Compound name
5-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1lambda6,4,2-benzodithiazin-3-yl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.97504 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.98232 172.7
[M+Na]+ 397.96426 182.4
[M-H]- 373.96776 171.9
[M+NH4]+ 393.00886 183.3
[M+K]+ 413.93820 174.0
[M+H-H2O]+ 357.97230 168.4
[M+HCOO]- 419.97324 168.9
[M+CH3COO]- 433.98889 180.4
[M+Na-2H]- 395.94971 173.1
[M]+ 374.97449 171.3
[M]- 374.97559 171.3
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.