CID 79017513

1267046-10-5

Structural Information

Molecular Formula
C9H8BrNO2
SMILES
C1COC2=C(C=C(C=C2)Br)NC1=O
InChI
InChI=1S/C9H8BrNO2/c10-6-1-2-8-7(5-6)11-9(12)3-4-13-8/h1-2,5H,3-4H2,(H,11,12)
InChIKey
KLZJMDMPVXMRJW-UHFFFAOYSA-N
Compound name
7-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

240.97385 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.98113 139.4
[M+Na]+ 263.96307 142.0
[M+NH4]+ 259.00767 143.7
[M+K]+ 279.93701 143.4
[M-H]- 239.96657 140.3
[M+Na-2H]- 261.94852 141.8
[M]+ 240.97330 138.9
[M]- 240.97440 138.9
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

patents stripe