CID 475845

Chembl344257

Structural Information

Molecular Formula
C20H16FNO2
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC(=CC=C4)F
InChI
InChI=1S/C20H16FNO2/c1-2-20(14-7-5-8-15(21)13-14)19(23)17-10-6-12-22(17)16-9-3-4-11-18(16)24-20/h3-13H,2H2,1H3
InChIKey
VXUNNQUNCGLNTA-UHFFFAOYSA-N
Compound name
6-ethyl-6-(3-fluorophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.11652 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12380 173.5
[M+Na]+ 344.10574 183.4
[M-H]- 320.10924 182.0
[M+NH4]+ 339.15034 190.3
[M+K]+ 360.07968 181.3
[M+H-H2O]+ 304.11378 165.8
[M+HCOO]- 366.11472 191.6
[M+CH3COO]- 380.13037 185.1
[M+Na-2H]- 342.09119 177.9
[M]+ 321.11597 172.5
[M]- 321.11707 172.5
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

No patent data available for this compound.