CID 485501

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

Structural Information

Molecular Formula
C14H7BrClNO2S
SMILES
C1=CC(=CC=C1N2C(=S)C3=C(C=CC(=C3)Cl)OC2=O)Br
InChI
InChI=1S/C14H7BrClNO2S/c15-8-1-4-10(5-2-8)17-13(20)11-7-9(16)3-6-12(11)19-14(17)18/h1-7H
InChIKey
VPHDUAGOBSAMFX-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.90695 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.91423 159.3
[M+Na]+ 389.89617 176.1
[M-H]- 365.89967 170.2
[M+NH4]+ 384.94077 176.5
[M+K]+ 405.87011 162.8
[M+H-H2O]+ 349.90421 159.7
[M+HCOO]- 411.90515 170.8
[M+CH3COO]- 425.92080 174.7
[M+Na-2H]- 387.88162 166.2
[M]+ 366.90640 184.4
[M]- 366.90750 184.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.