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]+ 227.965466 137.9
[M+Na]+ 249.947408 149.6
[M-H]- 225.950914 143.1
[M+NH4]+ 244.992013 157.6
[M+K]+ 265.921348 139.5
[M+H-H2O]+ 209.955450 138.1
[M+HCOO]- 271.956391 154.5
[M+CH3COO]- 285.972041 152.6
[M+Na-2H]- 247.932856 147.6
[M]+ 226.95764142 154.4
[M]- 226.95873858 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.