CID 55250652

874767-62-1

Structural Information

Molecular Formula
C9H8FNO2
SMILES
C1COC2=C(C=C(C=C2)F)C(=O)N1
InChI
InChI=1S/C9H8FNO2/c10-6-1-2-8-7(5-6)9(12)11-3-4-13-8/h1-2,5H,3-4H2,(H,11,12)
InChIKey
YXOJHOVPKUPGIZ-UHFFFAOYSA-N
Compound name
7-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

181.05391 Da
Monoisotopic Mass

1.0
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

literature stripe

Patent stripe

patents stripe