CID 125511724

6-fluoro-2,3,4,5-tetrahydro-1,4-benzoxazepin-3-one

Structural Information

Molecular Formula
C9H8FNO2
SMILES
C1C2=C(C=CC=C2F)OCC(=O)N1
InChI
InChI=1S/C9H8FNO2/c10-7-2-1-3-8-6(7)4-11-9(12)5-13-8/h1-3H,4-5H2,(H,11,12)
InChIKey
RZTNYPHHKUUHKE-UHFFFAOYSA-N
Compound name
6-fluoro-4,5-dihydro-1,4-benzoxazepin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.05391 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.06119 128.6
[M+Na]+ 204.04313 135.7
[M-H]- 180.04663 131.2
[M+NH4]+ 199.08773 145.4
[M+K]+ 220.01707 137.7
[M+H-H2O]+ 164.05117 122.5
[M+HCOO]- 226.05211 145.7
[M+CH3COO]- 240.06776 141.0
[M+Na-2H]- 202.02858 136.3
[M]+ 181.05336 122.8
[M]- 181.05446 122.8
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.