CID 3002063

7-chloro-1-(3-chloro-phenyl)-1-oxo--4h-1.lamda.6-benzo[1,2,4]thiadiazine-3-thione

Structural Information

Molecular Formula
C13H8Cl2N2OS2
SMILES
C1=CC(=CC(=C1)Cl)S2(=NC(=S)NC3=C2C=C(C=C3)Cl)=O
InChI
InChI=1S/C13H8Cl2N2OS2/c14-8-2-1-3-10(6-8)20(18)12-7-9(15)4-5-11(12)16-13(19)17-20/h1-7H,(H,16,17,18,19)
InChIKey
YAFUAJVMPLYPMM-UHFFFAOYSA-N
Compound name
9-chloro-2-(3-chlorophenyl)-2-oxo-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraene-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.9455 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.95278 161.8
[M+Na]+ 364.93472 174.6
[M-H]- 340.93822 165.5
[M+NH4]+ 359.97932 177.5
[M+K]+ 380.90866 165.5
[M+H-H2O]+ 324.94276 157.1
[M+HCOO]- 386.94370 161.8
[M+CH3COO]- 400.95935 172.6
[M+Na-2H]- 362.92017 165.7
[M]+ 341.94495 165.3
[M]- 341.94605 165.3
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.