CID 485503

6-chloro-3-(3,4-dichloro-phenyl)-4-thioxo-3,4-dihydro-benzo[e][1,3]oxazin-2-one

Structural Information

Molecular Formula
C14H6Cl3NO2S
SMILES
C1=CC(=C(C=C1N2C(=S)C3=C(C=CC(=C3)Cl)OC2=O)Cl)Cl
InChI
InChI=1S/C14H6Cl3NO2S/c15-7-1-4-12-9(5-7)13(21)18(14(19)20-12)8-2-3-10(16)11(17)6-8/h1-6H
InChIKey
IQORUWATADHCCG-UHFFFAOYSA-N
Compound name
6-chloro-3-(3,4-dichlorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.9185 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.92578 169.1
[M+Na]+ 379.90772 183.6
[M-H]- 355.91122 175.9
[M+NH4]+ 374.95232 183.4
[M+K]+ 395.88166 177.1
[M+H-H2O]+ 339.91576 164.0
[M+HCOO]- 401.91670 171.8
[M+CH3COO]- 415.93235 181.1
[M+Na-2H]- 377.89317 171.6
[M]+ 356.91795 177.3
[M]- 356.91905 177.3
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.