CID 11067860

4-(6-bromo-2,4-dioxo-1,3-benzoxazin-3-yl)benzonitrile

Structural Information

Molecular Formula
C15H7BrN2O3
SMILES
C1=CC(=CC=C1C#N)N2C(=O)C3=C(C=CC(=C3)Br)OC2=O
InChI
InChI=1S/C15H7BrN2O3/c16-10-3-6-13-12(7-10)14(19)18(15(20)21-13)11-4-1-9(8-17)2-5-11/h1-7H
InChIKey
UBGJCWKIHUFHQQ-UHFFFAOYSA-N
Compound name
4-(6-bromo-2,4-dioxo-1,3-benzoxazin-3-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.964 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.97128 166.2
[M+Na]+ 364.95322 182.5
[M-H]- 340.95672 173.1
[M+NH4]+ 359.99782 180.1
[M+K]+ 380.92716 169.5
[M+H-H2O]+ 324.96126 157.4
[M+HCOO]- 386.96220 184.5
[M+CH3COO]- 400.97785 178.8
[M+Na-2H]- 362.93867 173.1
[M]+ 341.96345 180.9
[M]- 341.96455 180.9
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.