CID 485507

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

Structural Information

Molecular Formula
C14H7BrClNOS2
SMILES
C1=CC(=CC=C1N2C(=S)C3=C(C=CC(=C3)Cl)OC2=S)Br
InChI
InChI=1S/C14H7BrClNOS2/c15-8-1-4-10(5-2-8)17-13(19)11-7-9(16)3-6-12(11)18-14(17)20/h1-7H
InChIKey
NMTHKZQJZGEAPS-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-6-chloro-1,3-benzoxazine-2,4-dithione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.8841 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.89138 152.9
[M+Na]+ 405.87332 170.3
[M-H]- 381.87682 163.6
[M+NH4]+ 400.91792 170.1
[M+K]+ 421.84726 155.4
[M+H-H2O]+ 365.88136 154.5
[M+HCOO]- 427.88230 159.7
[M+CH3COO]- 441.89795 168.2
[M+Na-2H]- 403.85877 159.2
[M]+ 382.88355 177.2
[M]- 382.88465 177.2
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.