CID 3010286

Chembl457779

Structural Information

Molecular Formula
C19H12ClNO3S2
SMILES
CC1=CC2=C(C=C1Cl)SC(=NS2(=O)=O)C(=O)C3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C19H12ClNO3S2/c1-11-8-17-16(10-15(11)20)25-19(21-26(17,23)24)18(22)14-7-6-12-4-2-3-5-13(12)9-14/h2-10H,1H3
InChIKey
NLLDMGKVWKNUSJ-UHFFFAOYSA-N
Compound name
(6-chloro-7-methyl-1,1-dioxo-1lambda6,4,2-benzodithiazin-3-yl)-naphthalen-2-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

400.99472 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.00200 182.5
[M+Na]+ 423.98394 194.4
[M-H]- 399.98744 189.7
[M+NH4]+ 419.02854 197.8
[M+K]+ 439.95788 186.9
[M+H-H2O]+ 383.99198 176.0
[M+HCOO]- 445.99292 187.4
[M+CH3COO]- 460.00857 193.1
[M+Na-2H]- 421.96939 187.2
[M]+ 400.99417 189.5
[M]- 400.99527 189.5
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.