CID 10663787

3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2h-thieno[3,2-b][1,4]thiazine-2-carbonitrile

Structural Information

Molecular Formula
C13H9ClN2O2S2
SMILES
C1=CC(=CC=C1C2C(S(=O)(=O)C3=C(N2)SC=C3)C#N)Cl
InChI
InChI=1S/C13H9ClN2O2S2/c14-9-3-1-8(2-4-9)12-11(7-15)20(17,18)10-5-6-19-13(10)16-12/h1-6,11-12,16H
InChIKey
ITZGNUHVECVBLA-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thieno[3,2-b][1,4]thiazine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.9794 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.98668 178.6
[M+Na]+ 346.96862 193.4
[M-H]- 322.97212 184.0
[M+NH4]+ 342.01322 196.1
[M+K]+ 362.94256 183.9
[M+H-H2O]+ 306.97666 168.4
[M+HCOO]- 368.97760 182.0
[M+CH3COO]- 382.99325 188.6
[M+Na-2H]- 344.95407 179.0
[M]+ 323.97885 176.8
[M]- 323.97995 176.8
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.