CID 405936

Nsc723724

Structural Information

Molecular Formula
C15H9ClN2O5S2
SMILES
CC1=CC2=C(C=C1Cl)SC(=NS2(=O)=O)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H9ClN2O5S2/c1-8-6-13-12(7-11(8)16)24-15(17-25(13,22)23)14(19)9-2-4-10(5-3-9)18(20)21/h2-7H,1H3
InChIKey
CYEAVXZNRBCNAN-UHFFFAOYSA-N
Compound name
(6-chloro-7-methyl-1,1-dioxo-1lambda6,4,2-benzodithiazin-3-yl)-(4-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.96414 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.97142 177.5
[M+Na]+ 418.95336 185.9
[M-H]- 394.95686 183.5
[M+NH4]+ 413.99796 190.3
[M+K]+ 434.92730 175.8
[M+H-H2O]+ 378.96140 175.8
[M+HCOO]- 440.96234 184.1
[M+CH3COO]- 454.97799 208.7
[M+Na-2H]- 416.93881 183.1
[M]+ 395.96359 181.4
[M]- 395.96469 181.4
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.