CID 405937

Nsc723725

Structural Information

Molecular Formula
C21H14ClNO3S2
SMILES
CC1=CC2=C(C=C1Cl)SC(=NS2(=O)=O)C(=O)C3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H14ClNO3S2/c1-13-11-19-18(12-17(13)22)27-21(23-28(19,25)26)20(24)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-12H,1H3
InChIKey
UWTGOZKPZHKMER-UHFFFAOYSA-N
Compound name
(6-chloro-7-methyl-1,1-dioxo-1lambda6,4,2-benzodithiazin-3-yl)-(4-phenylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.01038 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.01766 191.5
[M+Na]+ 449.99960 202.6
[M-H]- 426.00310 200.8
[M+NH4]+ 445.04420 204.4
[M+K]+ 465.97354 194.6
[M+H-H2O]+ 410.00764 183.8
[M+HCOO]- 472.00858 197.3
[M+CH3COO]- 486.02423 201.5
[M+Na-2H]- 447.98505 194.1
[M]+ 427.00983 197.5
[M]- 427.01093 197.5
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.