CID 25199077

Chembl462081

Structural Information

Molecular Formula
C18H12ClNO3S2
SMILES
C1=CC=C2C=C(C=CC2=C1)C(=O)C3NS(=O)(=O)C4=C(S3)C=C(C=C4)Cl
InChI
InChI=1S/C18H12ClNO3S2/c19-14-7-8-16-15(10-14)24-18(20-25(16,22)23)17(21)13-6-5-11-3-1-2-4-12(11)9-13/h1-10,18,20H
InChIKey
FARANSPYYSFHIT-UHFFFAOYSA-N
Compound name
(6-chloro-1,1-dioxo-2,3-dihydro-1lambda6,4,2-benzodithiazin-3-yl)-naphthalen-2-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

388.99472 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.00200 178.2
[M+Na]+ 411.98394 188.3
[M-H]- 387.98744 183.4
[M+NH4]+ 407.02854 193.0
[M+K]+ 427.95788 180.3
[M+H-H2O]+ 371.99198 172.3
[M+HCOO]- 433.99292 180.6
[M+CH3COO]- 448.00857 187.7
[M+Na-2H]- 409.96939 183.0
[M]+ 388.99417 181.5
[M]- 388.99527 181.5
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.