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]+ 182.061186 128.6
[M+Na]+ 204.043128 135.7
[M-H]- 180.046634 131.2
[M+NH4]+ 199.087733 145.4
[M+K]+ 220.017068 137.7
[M+H-H2O]+ 164.051170 122.5
[M+HCOO]- 226.052111 145.7
[M+CH3COO]- 240.067761 141.0
[M+Na-2H]- 202.028576 136.3
[M]+ 181.05336142 122.8
[M]- 181.05445858 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.