CID 405942

Nsc723730

Structural Information

Molecular Formula
C14H7ClN2O5S2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C2=NS(=O)(=O)C3=C(S2)C=C(C=C3)Cl
InChI
InChI=1S/C14H7ClN2O5S2/c15-9-4-5-12-11(7-9)23-14(16-24(12,21)22)13(18)8-2-1-3-10(6-8)17(19)20/h1-7H
InChIKey
KGOOYPBXERVHKO-UHFFFAOYSA-N
Compound name
(6-chloro-1,1-dioxo-1lambda6,4,2-benzodithiazin-3-yl)-(3-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.9485 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.95578 173.7
[M+Na]+ 404.93772 181.9
[M-H]- 380.94122 179.6
[M+NH4]+ 399.98232 186.8
[M+K]+ 420.91166 171.9
[M+H-H2O]+ 364.94576 172.0
[M+HCOO]- 426.94670 180.7
[M+CH3COO]- 440.96235 204.6
[M+Na-2H]- 402.92317 180.3
[M]+ 381.94795 176.9
[M]- 381.94905 176.9
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.