CID 25198930

Chembl458229

Structural Information

Molecular Formula
C15H11ClN2O5S2
SMILES
CC1=CC2=C(C=C1Cl)SC(NS2(=O)=O)C(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H11ClN2O5S2/c1-8-5-13-12(7-11(8)16)24-15(17-25(13,22)23)14(19)9-3-2-4-10(6-9)18(20)21/h2-7,15,17H,1H3
InChIKey
TYMWKAVAHAYVMM-UHFFFAOYSA-N
Compound name
(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1lambda6,4,2-benzodithiazin-3-yl)-(3-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

397.9798 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.98708 176.9
[M+Na]+ 420.96902 183.9
[M-H]- 396.97252 181.1
[M+NH4]+ 416.01362 188.9
[M+K]+ 436.94296 173.2
[M+H-H2O]+ 380.97706 175.8
[M+HCOO]- 442.97800 180.7
[M+CH3COO]- 456.99365 206.6
[M+Na-2H]- 418.95447 181.7
[M]+ 397.97925 177.9
[M]- 397.98035 177.9
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.