CID 515023

Chembl128496

Structural Information

Molecular Formula
C17H13ClN2O3S2
SMILES
CC1=CC2=C(C=C1Cl)SC(NS2(=O)=O)C(C#N)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H13ClN2O3S2/c1-10-7-15-14(8-13(10)18)24-17(20-25(15,22)23)12(9-19)16(21)11-5-3-2-4-6-11/h2-8,12,17,20H,1H3
InChIKey
YDORUSFUMOMLCK-UHFFFAOYSA-N
Compound name
2-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1lambda6,4,2-benzodithiazin-3-yl)-3-oxo-3-phenylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.0056 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.01288 192.7
[M+Na]+ 414.99482 204.4
[M-H]- 390.99832 196.9
[M+NH4]+ 410.03942 205.3
[M+K]+ 430.96876 195.3
[M+H-H2O]+ 375.00286 181.5
[M+HCOO]- 437.00380 192.5
[M+CH3COO]- 451.01945 200.2
[M+Na-2H]- 412.98027 192.8
[M]+ 392.00505 190.7
[M]- 392.00615 190.7
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.