CID 3002061

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

Structural Information

Molecular Formula
C13H9ClN2OS2
SMILES
C1=CC=C(C=C1)S2(=NC(=S)NC3=C2C=CC(=C3)Cl)=O
InChI
InChI=1S/C13H9ClN2OS2/c14-9-6-7-12-11(8-9)15-13(18)16-19(12,17)10-4-2-1-3-5-10/h1-8H,(H,15,16,17,18)
InChIKey
RTDKVMWEBIECLX-UHFFFAOYSA-N
Compound name
8-chloro-2-oxo-2-phenyl-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

307.9845 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.99178 158.2
[M+Na]+ 330.97372 170.4
[M-H]- 306.97722 162.2
[M+NH4]+ 326.01832 174.6
[M+K]+ 346.94766 161.6
[M+H-H2O]+ 290.98176 152.5
[M+HCOO]- 352.98270 163.1
[M+CH3COO]- 366.99835 169.5
[M+Na-2H]- 328.95917 163.3
[M]+ 307.98395 160.4
[M]- 307.98505 160.4
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.