CID 46856485

1245808-46-1

Structural Information

Molecular Formula
C8H6BrNO2
SMILES
C1C2=C(C=C(C=C2)Br)NC(=O)O1
InChI
InChI=1S/C8H6BrNO2/c9-6-2-1-5-4-12-8(11)10-7(5)3-6/h1-3H,4H2,(H,10,11)
InChIKey
RMTHEGCZJQQBPX-UHFFFAOYSA-N
Compound name
7-bromo-1,4-dihydro-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.95819 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.96547 137.9
[M+Na]+ 249.94741 149.6
[M-H]- 225.95091 143.1
[M+NH4]+ 244.99201 157.6
[M+K]+ 265.92135 139.5
[M+H-H2O]+ 209.95545 138.1
[M+HCOO]- 271.95639 154.5
[M+CH3COO]- 285.97204 152.6
[M+Na-2H]- 247.93286 147.6
[M]+ 226.95764 154.4
[M]- 226.95874 154.4
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.