CID 3008076

3-(4-bromophenyl)-6,8-dichloro-1,3-benzoxazine-2,4-dithione

Structural Information

Molecular Formula
C14H6BrCl2NOS2
SMILES
C1=CC(=CC=C1N2C(=S)C3=C(C(=CC(=C3)Cl)Cl)OC2=S)Br
InChI
InChI=1S/C14H6BrCl2NOS2/c15-7-1-3-9(4-2-7)18-13(20)10-5-8(16)6-11(17)12(10)19-14(18)21/h1-6H
InChIKey
PRPLQTWLPYAKSF-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-6,8-dichloro-1,3-benzoxazine-2,4-dithione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

416.84512 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.85240 157.0
[M+Na]+ 439.83434 175.1
[M-H]- 415.83784 167.5
[M+NH4]+ 434.87894 173.6
[M+K]+ 455.80828 159.8
[M+H-H2O]+ 399.84238 159.3
[M+HCOO]- 461.84332 159.0
[M+CH3COO]- 475.85897 171.8
[M+Na-2H]- 437.81979 162.2
[M]+ 416.84457 182.3
[M]- 416.84567 182.3
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.